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Showing NP-Card for 1-methylpyrrolidine-2,3-diol (NP0175070)

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Record Information
Version1.0
Created at2022-09-03 12:26:51 UTC
Updated at2022-09-03 12:26:51 UTC
NP-MRD IDNP0175070
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methylpyrrolidine-2,3-diol
DescriptionSCHEMBL1986413 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. 1-methylpyrrolidine-2,3-diol is found in Castanospermum australe. Based on a literature review very few articles have been published on SCHEMBL1986413.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0175070 (1-methylpyrrolidine-2,3-diol)


  Mrv1652309032214262D          

  8  8  0  0  0  0            999 V2000
    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 N   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
   -0.3297   -0.8227    0.0000 O   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 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0175070 (1-methylpyrrolidine-2,3-diol)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0881   -0.2336   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -0.2243   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.2634    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.7510    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    0.5967    0.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6803    0.3762   -1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.9935    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3554    2.1129   -0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.0131    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.5119   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -1.2357   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -2.2059   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -1.4411    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.5296    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4014    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    1.3088    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -0.5901   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.0845    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    2.9048   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  1
  6 17  1  0
  7 18  1  1
  8 19  1  0
M  END
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3D SDF for NP0175070 (1-methylpyrrolidine-2,3-diol)


  Mrv1652309032214262D          

  8  8  0  0  0  0            999 V2000
    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 N   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
   -0.3297   -0.8227    0.0000 O   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 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6-3-2-4(7)5(6)8/h4-5,7-8H,2-3H2,1H3

> <INCHI_KEY>
PMFGQICPGXKHKS-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.148

> <EXACT_MASS>
117.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.231215560209893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidine-2,3-diol

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-0.9159546223333331

> <ALOGPS_LOGS>
1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.679082531840606

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586168754249499

> <JCHEM_PKA_STRONGEST_BASIC>
7.841384474451995

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
29.876899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyrrolidine-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0175070 (1-methylpyrrolidine-2,3-diol)

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PDB for NP0175070 (1-methylpyrrolidine-2,3-diol)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   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  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0175070 (1-methylpyrrolidine-2,3-diol)
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SMILES for NP0175070 (1-methylpyrrolidine-2,3-diol)
CN1CCC(O)C1O
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INCHI for NP0175070 (1-methylpyrrolidine-2,3-diol)
InChI=1S/C5H11NO2/c1-6-3-2-4(7)5(6)8/h4-5,7-8H,2-3H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H11NO2
Average Mass117.1480 Da
Monoisotopic Mass117.07898 Da
IUPAC Name1-methylpyrrolidine-2,3-diol
Traditional Name1-methylpyrrolidine-2,3-diol
CAS Registry NumberNot Available
SMILES
CN1CCC(O)C1O
InChI Identifier
InChI=1S/C5H11NO2/c1-6-3-2-4(7)5(6)8/h4-5,7-8H,2-3H2,1H3
InChI KeyPMFGQICPGXKHKS-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
Castanospermum australeLOTUS 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
    • 

  • Secondary alcohol
    • 

  • Hemiaminal
    • 

  • Azacycle
    • 

  • Alkanolamine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • 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
logP-1.4ALOGPS
logP-0.92ChemAxon
logS1.2ALOGPS
pKa (Strongest Acidic)12.59ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.88 m³·mol⁻¹ChemAxon
Polarizability12.23 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 Compound67237875  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]