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Showing NP-Card for 1-Furfurylpyrrolidine (NP0337045)

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Record Information
Version2.0
Created at2024-09-11 09:01:52 UTC
Updated at2024-09-11 09:01:53 UTC
NP-MRD IDNP0337045
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Furfurylpyrrolidine
Description1-Furfurylpyrrolidine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 1-Furfurylpyrrolidine is a very strong basic compound (based on its pKa). Outside of the human body, 1-Furfurylpyrrolidine has been detected, but not quantified in, mollusks. This could make 1-furfurylpyrrolidine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337045 (1-Furfurylpyrrolidine)


  Mrv1652304272018212D          

 11 12  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0337045 (1-Furfurylpyrrolidine)

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3D SDF for NP0337045 (1-Furfurylpyrrolidine)

  Mrv1652304272018212D          

 11 12  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(N1CCCC1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h3-4,7H,1-2,5-6,8H2

> <INCHI_KEY>
OTCUCAGXTNHLEI-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10472838905833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(furan-2-yl)methyl]pyrrolidine

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.3806866936666666

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.571398076568231

> <JCHEM_POLAR_SURFACE_AREA>
16.380000000000003

> <JCHEM_REFRACTIVITY>
44.5326

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-ylmethyl)pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337045 (1-Furfurylpyrrolidine)
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PDB for NP0337045 (1-Furfurylpyrrolidine)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.191  -0.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.046  -1.819   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.564   0.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.306  -1.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.713  -1.049   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.060  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -4.033   0.457   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    1   10                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    9   10                                                       
CONECT    9    4    8   11                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0337045 (1-Furfurylpyrrolidine)
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SMILES for NP0337045 (1-Furfurylpyrrolidine)
C(N1CCCC1)C1=CC=CO1
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INCHI for NP0337045 (1-Furfurylpyrrolidine)
InChI=1S/C9H13NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h3-4,7H,1-2,5-6,8H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13NO
Average Mass151.2056 Da
Monoisotopic Mass151.09971 Da
IUPAC Name1-[(furan-2-yl)methyl]pyrrolidine
Traditional Name1-(furan-2-ylmethyl)pyrrolidine
CAS Registry NumberNot Available
SMILES
C(N1CCCC1)C1=CC=CO1
InChI Identifier
InChI=1S/C9H13NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h3-4,7H,1-2,5-6,8H2
InChI KeyOTCUCAGXTNHLEI-UHFFFAOYSA-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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentAralkylamines  
Alternative Parents
Substituents
  • Aralkylamine
    • 

  • N-alkylpyrrolidine
    • 

  • Heteroaromatic compound
    • 

  • Pyrrolidine
    • 

  • Furan
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP1.72ALOGPS
logP1.38ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)8.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.53 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040037  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019723  
KNApSAcK IDNot Available
Chemspider ID2997680  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3768984  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available