Np mrd loader

Showing NP-Card for methyl 2-(1-methylpyrrolidin-2-yl)acetate (NP0147000)

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Record Information
Version2.0
Created at2022-09-02 02:30:34 UTC
Updated at2022-09-02 02:30:34 UTC
NP-MRD IDNP0147000
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 2-(1-methylpyrrolidin-2-yl)acetate
DescriptionMethyl 2-(1-methylpyrrolidin-2-yl)acetate 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. methyl 2-(1-methylpyrrolidin-2-yl)acetate is found in Solanum sturtianum. Methyl 2-(1-methylpyrrolidin-2-yl)acetate is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)


  Mrv1533004231521142D          

 11 11  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
   -0.8843    0.8843    0.0000 C   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
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.2566   -0.3392    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.5736    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.2056   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.9384   -0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    1.1401    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    0.4857   -0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6507    1.4484   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.4850    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -0.3845    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.6915    0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -1.7657   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.1438    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -1.0373    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.9318   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    2.0214   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.4897    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    0.2646   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.0089   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    2.0795    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -0.1029   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.0128    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.2552    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -1.2861    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -1.4617   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -2.6198   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -2.0553   -0.4778 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 11  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)


  Mrv1533004231521142D          

 11 11  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
   -0.8843    0.8843    0.0000 C   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
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h7H,3-6H2,1-2H3

> <INCHI_KEY>
PVKLAMRUYSTLJU-UHFFFAOYSA-N

> <FORMULA>
C8H15NO2

> <MOLECULAR_WEIGHT>
157.213

> <EXACT_MASS>
157.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.553587692033275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(1-methylpyrrolidin-2-yl)acetate

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5166241029999996

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.225701809069784

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
42.7524

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(1-methylpyrrolidin-2-yl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)

Download
PDB for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         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
HETATM   11  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+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   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)
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SMILES for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)
COC(=O)CC1CCCN1C
Download
INCHI for NP0147000 (methyl 2-(1-methylpyrrolidin-2-yl)acetate)
InChI=1S/C8H15NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h7H,3-6H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Methyl 2-(1-methylpyrrolidin-2-yl)acetic acidGenerator
Chemical FormulaC8H15NO2
Average Mass157.2130 Da
Monoisotopic Mass157.11028 Da
IUPAC Namemethyl 2-(1-methylpyrrolidin-2-yl)acetate
Traditional Namemethyl 2-(1-methylpyrrolidin-2-yl)acetate
CAS Registry NumberNot Available
SMILES
COC(=O)CC1CCCN1C
InChI Identifier
InChI=1S/C8H15NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h7H,3-6H2,1-2H3
InChI KeyPVKLAMRUYSTLJU-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
Solanum sturtianumLOTUS Database
Chemical Taxonomy
Description 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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassN-alkylpyrrolidines  
Direct ParentN-alkylpyrrolidines  
Alternative Parents
Substituents
  • N-alkylpyrrolidine
    • 

  • Methyl ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • 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
logP0.7ALOGPS
logP0.52ChemAxon
logS0.36ALOGPS
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.75 m³·mol⁻¹ChemAxon
Polarizability17.55 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound103551  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]