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Showing NP-Card for 1-(1-methylpyrrolidin-2-ylidene)propan-2-one (NP0150915)

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Record Information
Version2.0
Created at2022-09-02 07:09:13 UTC
Updated at2022-09-02 07:09:13 UTC
NP-MRD IDNP0150915
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(1-methylpyrrolidin-2-ylidene)propan-2-one
Description1-(1-Methylpyrrolidin-2-ylidene)propan-2-one 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-(1-methylpyrrolidin-2-ylidene)propan-2-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)


  Mrv1652309022209092D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   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  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0645   -0.4151    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.8882    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.9041    0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    1.1380    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.2364    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392   -1.2310    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.6942   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -0.6377    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.5507    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    1.8712   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8111   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -0.3123    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.2013    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    2.2009    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -1.6832    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -1.5245   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -2.7188   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -1.6294   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.8090    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -0.5957   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    2.1559    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    2.5718   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.7458   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  9  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
  8 19  1  0
  8 20  1  0
  7 17  1  0
  7 18  1  0
  6 15  1  0
  6 16  1  0
  4 14  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)


  Mrv1652309022209092D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   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  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCCC1=CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-7(10)6-8-4-3-5-9(8)2/h6H,3-5H2,1-2H3

> <INCHI_KEY>
CXSJAGTXTKECJV-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.198

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.982552525238454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1-methylpyrrolidin-2-ylidene)propan-2-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.5719366530000005

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.5674718131038

> <JCHEM_PKA_STRONGEST_BASIC>
0.7410255976946554

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
43.158500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-methylpyrrolidin-2-ylidene)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)

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PDB for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)
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SMILES for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)
CN1CCCC1=CC(C)=O
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INCHI for NP0150915 (1-(1-methylpyrrolidin-2-ylidene)propan-2-one)
InChI=1S/C8H13NO/c1-7(10)6-8-4-3-5-9(8)2/h6H,3-5H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H13NO
Average Mass139.1980 Da
Monoisotopic Mass139.09971 Da
IUPAC Name1-(1-methylpyrrolidin-2-ylidene)propan-2-one
Traditional Name1-(1-methylpyrrolidin-2-ylidene)propan-2-one
CAS Registry NumberNot Available
SMILES
CN1CCCC1=CC(C)=O
InChI Identifier
InChI=1S/C8H13NO/c1-7(10)6-8-4-3-5-9(8)2/h6H,3-5H2,1-2H3
InChI KeyCXSJAGTXTKECJV-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 OriginNot Available
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
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Vinylogous amide
    • 

  • Ketone
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Enamine
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • 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
logP0.68ALOGPS
logP0.57ChemAxon
logS0.33ALOGPS
pKa (Strongest Acidic)19.57ChemAxon
pKa (Strongest Basic)0.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.16 m³·mol⁻¹ChemAxon
Polarizability15.98 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 ID62899345  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85444263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]