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Showing NP-Card for 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole (NP0336987)

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Record Information
Version2.0
Created at2024-09-11 08:46:06 UTC
Updated at2024-09-11 08:46:06 UTC
NP-MRD IDNP0336987
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole
Description3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole, also known as 2-(5-methyl-2-furyl)-1-pyrroline, 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. 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole is a strong basic compound (based on its pKa). Putative proline-derived Maillard product formed in model reactions with 1-pyrroline and ascorbic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

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3D SDF for NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(O1)C1=NCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5H,2-3,6H2,1H3

> <INCHI_KEY>
FCHSRBDFHOMGQE-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.048606359004076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5-methylfuran-2-yl)-3,4-dihydro-2H-pyrrole

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.2540418446666668

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.3430689726206895

> <JCHEM_POLAR_SURFACE_AREA>
25.5

> <JCHEM_REFRACTIVITY>
43.8505

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methylfuran-2-yl)-4,5-dihydro-3H-pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)
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PDB for NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)
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       6.895   7.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.220   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.974   1.175   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       6.466   4.525   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    1    4   11                                                  
CONECT    8    3    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    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 NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)
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SMILES for NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)
CC1=CC=C(O1)C1=NCCC1
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INCHI for NP0336987 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)
InChI=1S/C9H11NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5H,2-3,6H2,1H3
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Synonyms
ValueSource
2-(5-Methyl-2-furyl)-1-pyrrolineHMDB
Chemical FormulaC9H11NO
Average Mass149.1897 Da
Monoisotopic Mass149.08406 Da
IUPAC Name5-(5-methylfuran-2-yl)-3,4-dihydro-2H-pyrrole
Traditional Name2-(5-methylfuran-2-yl)-4,5-dihydro-3H-pyrrole
CAS Registry NumberNot Available
SMILES
CC1=CC=C(O1)C1=NCCC1
InChI Identifier
InChI=1S/C9H11NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5H,2-3,6H2,1H3
InChI KeyFCHSRBDFHOMGQE-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 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
  • Furan
    • 

  • Pyrroline
    • 

  • Heteroaromatic compound
    • 

  • Ketimine
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Imine
    • 

  • 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
logP2.38ALOGPS
logP1.25ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.5 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.85 m³·mol⁻¹ChemAxon
Polarizability17.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040050  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019737  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85575719  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available