Showing metabocard for 1-(3-Aminopropyl)-2-pyrrolidone (MMDBc0000729)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:42 UTC
Update Date2022-08-31 06:11:41 UTC
Metabolite IDMMDBc0000729
Metabolite Identification
Common Name1-(3-Aminopropyl)-2-pyrrolidone
Description1-(3-aminopropyl)pyrrolidin-2-one, also known as isoputreamine lactam, belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 1-(3-aminopropyl)pyrrolidin-2-one.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9258025958>


  Mrv1652304041918042D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9258025958>

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3D SDF for #<Metabolite:0x00007f9258025958>

  Mrv1652304041918042D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000729

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-6,8H2

> <INCHI_KEY>
HJORCZCMNWLHMB-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O

> <MOLECULAR_WEIGHT>
142.202

> <EXACT_MASS>
142.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.11262289793516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-aminopropyl)pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.0929573023333337

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76722667859703

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
39.9698

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-aminopropyl)pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9258025958>
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PDB for #<Metabolite:0x00007f9258025958>
HEADER    PROTEIN                                 04-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-19         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.404   0.066   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2    9                                                       
CONECT    7    3    9   10                                                  
CONECT    8    4                                                            
CONECT    9    5    6    7                                                  
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007f9258025958>
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SMILES for #<Metabolite:0x00007f9258025958>
NCCCN1CCCC1=O
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INCHI for #<Metabolite:0x00007f9258025958>
InChI=1S/C7H14N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-6,8H2
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Synonyms
ValueSource
N-(3-Aminopropyl)pyrrolidin-2-oneMeSH
Isoputreamine lactamMeSH
Molecular FormulaC7H14N2O
Average Mass142.202
Monoisotopic Mass142.110613079
IUPAC Name1-(3-aminopropyl)pyrrolidin-2-one
Traditional Name1-(3-aminopropyl)pyrrolidin-2-one
CAS Registry NumberNot Available
SMILES
NCCCN1CCCC1=O
InChI Identifier
InChI=1S/C7H14N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-6,8H2
InChI KeyHJORCZCMNWLHMB-UHFFFAOYSA-N