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Showing NP-Card for 2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine (NP0338066)

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Record Information
Version2.0
Created at2024-09-11 13:41:17 UTC
Updated at2024-09-11 13:41:18 UTC
NP-MRD IDNP0338066
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine
Description2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. 2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)


  Mrv0541 05061311342D          

 14 16  0  0  0  0            999 V2000
    3.2762    4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

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3D SDF for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

  Mrv0541 05061311342D          

 14 16  0  0  0  0            999 V2000
    3.2762    4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(O1)C1=CC=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO/c1-9-4-7-12(14-9)11-6-5-10-3-2-8-13(10)11/h4-7H,2-3,8H2,1H3

> <INCHI_KEY>
SEBQZNHXPWYZSW-UHFFFAOYSA-N

> <FORMULA>
C12H13NO

> <MOLECULAR_WEIGHT>
187.2377

> <EXACT_MASS>
187.099714043

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.678181953476432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-methylfuran-2-yl)-2,3-dihydro-1H-pyrrolizine

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.3523912819999997

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.734464223395331

> <JCHEM_POLAR_SURFACE_AREA>
18.07

> <JCHEM_REFRACTIVITY>
56.20989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-methylfuran-2-yl)-6,7-dihydro-5H-pyrrolizine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)
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PDB for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)
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       6.116   8.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.905   2.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.405   7.988   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.929   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.500   6.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.870   7.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.465   3.556   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.870   5.972   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    7    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    4   12                                                       
CONECT    8    2   13                                                       
CONECT    9    1    4   14                                                  
CONECT   10    3    5   13                                                  
CONECT   11    6   12   13                                                  
CONECT   12    7   11   14                                                  
CONECT   13    8   10   11                                                  
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

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3D PDB for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)
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SMILES for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)
CC1=CC=C(O1)C1=CC=C2CCCN12
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INCHI for NP0338066 (2,3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine)
InChI=1S/C12H13NO/c1-9-4-7-12(14-9)11-6-5-10-3-2-8-13(10)11/h4-7H,2-3,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H13NO
Average Mass187.2377 Da
Monoisotopic Mass187.09971 Da
IUPAC Name5-(5-methylfuran-2-yl)-2,3-dihydro-1H-pyrrolizine
Traditional Name3-(5-methylfuran-2-yl)-6,7-dihydro-5H-pyrrolizine
CAS Registry NumberNot Available
SMILES
CC1=CC=C(O1)C1=CC=C2CCCN12
InChI Identifier
InChI=1S/C12H13NO/c1-9-4-7-12(14-9)11-6-5-10-3-2-8-13(10)11/h4-7H,2-3,8H2,1H3
InChI KeySEBQZNHXPWYZSW-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 pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolizines  
Sub ClassNot Available
Direct ParentPyrrolizines  
Alternative Parents
Substituents
  • Pyrrolizine
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.04ALOGPS
logP2.35ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.21 m³·mol⁻¹ChemAxon
Polarizability21.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040012  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019694  
KNApSAcK IDNot Available
Chemspider ID30777393  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86127014  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available