Np mrd loader

Showing NP-Card for 3-(2-Furanylmethylene)pyrrolidine (NP0337323)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 10:19:50 UTC
Updated at2024-09-11 10:19:50 UTC
NP-MRD IDNP0337323
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(2-Furanylmethylene)pyrrolidine
Description3-(2-Furanylmethylene)pyrrolidine, also known as 3-furfurylidenepyrrolidine, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-(2-Furanylmethylene)pyrrolidine is a very strong basic compound (based on its pKa). Putative proline-derived Maillard product formed in model reactions with proline or 1-pyrroline and ascorbic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    4.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)

Download
3D SDF for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)

  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    4.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1C\C(CN1)=C\C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-2,5-6,10H,3-4,7H2/b8-6-

> <INCHI_KEY>
PNXWYJGINUMYJQ-VURMDHGXSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.59348440093127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-(furan-2-ylmethylidene)pyrrolidine

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9715853516666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.02338198605358

> <JCHEM_POLAR_SURFACE_AREA>
25.17

> <JCHEM_REFRACTIVITY>
44.5659

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-(furan-2-ylmethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)
Download
PDB for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.178   4.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.298   5.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.443  10.431   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.949  10.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.718   4.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.948   8.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.689   8.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.282   8.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.948   6.590   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.719   9.418   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -2.194   5.684   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    9                                                       
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    1   11                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    3    6    7                                                  
CONECT    9    2    6   11                                                  
CONECT   10    4    7                                                       
CONECT   11    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

Download
3D PDB for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)
Download
SMILES for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)
C1C\C(CN1)=C\C1=CC=CO1
Download
INCHI for NP0337323 (3-(2-Furanylmethylene)pyrrolidine)
InChI=1S/C9H11NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-2,5-6,10H,3-4,7H2/b8-6-
Download
View in JSmol
Synonyms
ValueSource
3-FurfurylidenepyrrolidineHMDB
Chemical FormulaC9H11NO
Average Mass149.1897 Da
Monoisotopic Mass149.08406 Da
IUPAC Name(3Z)-3-(furan-2-ylmethylidene)pyrrolidine
Traditional Name(3Z)-3-(furan-2-ylmethylidene)pyrrolidine
CAS Registry NumberNot Available
SMILES
C1C\C(CN1)=C\C1=CC=CO1
InChI Identifier
InChI=1S/C9H11NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-2,5-6,10H,3-4,7H2/b8-6-
InChI KeyPNXWYJGINUMYJQ-VURMDHGXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Pyrrolidine
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP0.85ALOGPS
logP0.97ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.57 m³·mol⁻¹ChemAxon
Polarizability16.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040043  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019730  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91748326  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available