Np mrd loader

Showing NP-Card for 1,1'-dimethyl-2,3'-bipyrrolidine (NP0172065)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-03 08:51:23 UTC
Updated at2022-09-03 08:51:23 UTC
NP-MRD IDNP0172065
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1'-dimethyl-2,3'-bipyrrolidine
Description1,1'-Dimethyl-2,3'-bipyrrolidine 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. 1,1'-dimethyl-2,3'-bipyrrolidine is found in Nicotiana tabacum. 1,1'-Dimethyl-2,3'-bipyrrolidine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)


  Mrv1533004161521572D          

 12 13  0  0  0  0            999 V2000
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.2748    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.4501    0.9884    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.4726    0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.3633   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -1.1006   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.8866    0.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6826    0.1234   -0.1816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6923   -0.2618   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.7268   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.3036    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.4408    0.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.6862    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.2683    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    0.5714    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.9205    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    2.0913    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.2975   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -1.1340   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.6685   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -2.1754   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.8587    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    1.0629   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.2707   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -0.1784   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    1.5094   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.2324   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.3582    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    2.3385    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.4417    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -0.8180    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.6355    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -1.1067    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.4164    1.7080 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 12  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
 12  2  1  0
 10  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  1
 12 31  1  0
 12 32  1  0
  6 21  1  6
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)


  Mrv1533004161521572D          

 12 13  0  0  0  0            999 V2000
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.2748    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC(C1)C1CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2/c1-11-7-5-9(8-11)10-4-3-6-12(10)2/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
LGGCPJTUUHWHRJ-UHFFFAOYSA-N

> <FORMULA>
C10H20N2

> <MOLECULAR_WEIGHT>
168.284

> <EXACT_MASS>
168.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.85660942943022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(1-methylpyrrolidin-2-yl)pyrrolidine

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.7401289400000002

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.64350254781549

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
52.768600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-(1-methylpyrrolidin-2-yl)pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)

Download
PDB for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.345  -1.876   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.670  -5.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.146  -6.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.100  -7.862   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.346  -6.957   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.870  -5.492   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.775  -4.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

Download
3D PDB for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)
Download
SMILES for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)
CN1CCC(C1)C1CCCN1C
Download
INCHI for NP0172065 (1,1'-dimethyl-2,3'-bipyrrolidine)
InChI=1S/C10H20N2/c1-11-7-5-9(8-11)10-4-3-6-12(10)2/h9-10H,3-8H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H20N2
Average Mass168.2840 Da
Monoisotopic Mass168.16265 Da
IUPAC Name1-methyl-3-(1-methylpyrrolidin-2-yl)pyrrolidine
Traditional Name1-methyl-3-(1-methylpyrrolidin-2-yl)pyrrolidine
CAS Registry NumberNot Available
SMILES
CN1CCC(C1)C1CCCN1C
InChI Identifier
InChI=1S/C10H20N2/c1-11-7-5-9(8-11)10-4-3-6-12(10)2/h9-10H,3-8H2,1-2H3
InChI KeyLGGCPJTUUHWHRJ-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
Nicotiana tabacumLOTUS 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
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • 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
logP0.97ALOGPS
logP0.74ChemAxon
logS-0.27ALOGPS
pKa (Strongest Basic)10.64ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.77 m³·mol⁻¹ChemAxon
Polarizability20.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound58400596  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]