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Showing NP-Card for methyl 2-(pyrrolidin-2-yl)acetate (NP0270456)

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Record Information
Version2.0
Created at2022-09-08 16:22:37 UTC
Updated at2022-09-08 16:22:37 UTC
NP-MRD IDNP0270456
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 2-(pyrrolidin-2-yl)acetate
Description111704-98-4 Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. methyl 2-(pyrrolidin-2-yl)acetate is found in Ageratina ligustrina and Ligularia amplexicaulis. Based on a literature review very few articles have been published on 111704-98-4.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)


  Mrv1652309082218222D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
Download

3D MOL for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8828    0.8105   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.1421   -0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.0210    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.0651    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.9206    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.3858   -0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7221   -1.3066   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.3202   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.8540    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    0.8463    0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.2401   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    1.5430   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.3077    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -0.9621    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -1.9411    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -0.2445   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -2.1374   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.6243    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -0.0704   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -0.7216    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    0.6020    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.8009    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    1.6861   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  6
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)


  Mrv1652309082218222D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c1-10-7(9)5-6-3-2-4-8-6/h6,8H,2-5H2,1H3

> <INCHI_KEY>
QVQOWGPBRKRAOW-UHFFFAOYSA-N

> <FORMULA>
C7H13NO2

> <MOLECULAR_WEIGHT>
143.186

> <EXACT_MASS>
143.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.623239236525928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(pyrrolidin-2-yl)acetate

> <JCHEM_LOGP>
0.1335761656666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.266764489599218

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
37.457699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl pyrrolidin-2-ylacetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)

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PDB for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.274   5.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)
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SMILES for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)
COC(=O)CC1CCCN1
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INCHI for NP0270456 (methyl 2-(pyrrolidin-2-yl)acetate)
InChI=1S/C7H13NO2/c1-10-7(9)5-6-3-2-4-8-6/h6,8H,2-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NO2
Average Mass143.1860 Da
Monoisotopic Mass143.09463 Da
IUPAC Namemethyl 2-(pyrrolidin-2-yl)acetate
Traditional Namemethyl pyrrolidin-2-ylacetate
CAS Registry NumberNot Available
SMILES
COC(=O)CC1CCCN1
InChI Identifier
InChI=1S/C7H13NO2/c1-10-7(9)5-6-3-2-4-8-6/h6,8H,2-5H2,1H3
InChI KeyQVQOWGPBRKRAOW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ageratina ligustrinaLOTUS Database
Ligularia amplexicaulisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassNot Available
Direct ParentPyrrolidines  
Alternative Parents
Substituents
  • Pyrrolidine
    • 

  • Methyl ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.13ChemAxon
pKa (Strongest Basic)10.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.46 m³·mol⁻¹ChemAxon
Polarizability15.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4481402  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5323862  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]