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Showing NP-Card for 1,1-dimethylpyrrolidin-1-ium-2-carboxylate (NP0177309)

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Record Information
Version2.0
Created at2022-09-03 15:07:55 UTC
Updated at2022-09-03 15:07:55 UTC
NP-MRD IDNP0177309
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Description1,1-Dimethylpyrrolidin-1-ium-2-carboxylate belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 1,1-dimethylpyrrolidin-1-ium-2-carboxylate is found in Achillea millefolium, Achillea nobilis, Boscia angustifolia, Capparis spinosa, Citrus maxima, Citrus reticulata, Combretum micranthum, Erythrochiton brasiliensis, Lamium maculatum, Leonurus japonicus, Gymnosporia senegalensis, Medicago sativa, Panzerina lanata and Plocamium cartilagineum. 1,1-Dimethylpyrrolidin-1-ium-2-carboxylate is a moderately acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)


  Mrv1533004191517302D          

 10 10  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    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 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
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
Download

3D MOL for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.4482    0.3375   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -0.0349   -0.0818 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2474    0.2073    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -1.4263   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.4997   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.2375    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.7384   -0.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6575    1.8814    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    1.7928    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    3.0855    0.4099 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3955   -0.2429   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    0.0667   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.4178   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -0.1506    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    1.3100    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -0.3176    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -1.9101   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -2.0100    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -1.3465   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -2.4083   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    0.0578   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -0.3542    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    1.0435   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  6
M  CHG  2   2   1  10  -1
M  END
Download

3D SDF for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)


  Mrv1533004191517302D          

 10 10  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    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 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
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
NP0177309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+]1(C)CCCC1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3

> <INCHI_KEY>
CMUNUTVVOOHQPW-UHFFFAOYSA-N

> <FORMULA>
C7H13NO2

> <MOLECULAR_WEIGHT>
143.186

> <EXACT_MASS>
143.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.063394828969487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.8764300881384117

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.258526077274334

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.109700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)

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PDB for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)
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SMILES for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)
C[N+]1(C)CCCC1C([O-])=O
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INCHI for NP0177309 (1,1-dimethylpyrrolidin-1-ium-2-carboxylate)
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3
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View in JSmol
Synonyms
ValueSource
1,1-Dimethylpyrrolidin-1-ium-2-carboxylic acidGenerator
1,1-Dimethylpyrrolidinium-2-carboxylic acidGenerator
Chemical FormulaC7H13NO2
Average Mass143.1860 Da
Monoisotopic Mass143.09463 Da
IUPAC Name1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Traditional Name1,1-dimethylpyrrolidin-1-ium-2-carboxylate
CAS Registry NumberNot Available
SMILES
C[N+]1(C)CCCC1C([O-])=O
InChI Identifier
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3
InChI KeyCMUNUTVVOOHQPW-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
Achillea millefoliumLOTUS Database
Achillea nobilisLOTUS Database
Boscia angustifoliaLOTUS Database
Capparis spinosaLOTUS Database
Citrus maximaLOTUS Database
Citrus reticulataLOTUS Database
Combretum micranthumLOTUS Database
Erythrochiton brasiliensisLOTUS Database
Lamium maculatumLOTUS Database
Leonurus japonicusLOTUS Database
Maytenus senegalensisLOTUS Database
Medicago sativaLOTUS Database
Panzerina lanataLOTUS Database
Plocamium cartilagineumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentProline and derivatives  
Alternative Parents
Substituents
  • Proline or derivatives
    • 

  • Alpha-amino acid
    • 

  • Pyrrolidine carboxylic acid
    • 

  • Pyrrolidine carboxylic acid or derivatives
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Quaternary ammonium salt
    • 

  • Tetraalkylammonium salt
    • 

  • Carboxylic acid salt
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Organic salt
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP-2.2ALOGPS
logP-3.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.11 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]