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Showing NP-Card for 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde (NP0336786)

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Record Information
Version2.0
Created at2024-09-11 07:49:18 UTC
Updated at2024-09-11 07:49:18 UTC
NP-MRD IDNP0336786
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde
Description2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde, also known as 5-formyl-2,3-dihydro-6-methyl-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-6-methyl-1H-pyrrolizine-5-carboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde has been detected, but not quantified in, alcoholic beverages and green vegetables. This could make 2,3-dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    2.8792    1.4924    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
    0.0000    2.1599    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
    1.8242    2.9445    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
    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
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)

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3D SDF for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)

  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    2.8792    1.4924    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
    0.0000    2.1599    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
    1.8242    2.9445    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
    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
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C=O)N2CCCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7-5-8-3-2-4-10(8)9(7)6-11/h5-6H,2-4H2,1H3

> <INCHI_KEY>
NWFQKPJYEJRQRI-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.730988446625325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2,3-dihydro-1H-pyrrolizine-5-carbaldehyde

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.671281687

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.490039269561416

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
45.1583

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6,7-dihydro-5H-pyrrolizine-3-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)
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PDB for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)
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       5.375   2.786   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       0.000   4.032   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       3.405   5.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.465   3.556   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.375   6.641   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2   10                                                       
CONECT    5    7    8                                                       
CONECT    6    9   11                                                       
CONECT    7    1    5    9                                                  
CONECT    8    3    5   10                                                  
CONECT    9    6    7   10                                                  
CONECT   10    4    8    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)
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SMILES for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)
CC1=C(C=O)N2CCCC2=C1
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INCHI for NP0336786 (2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde)
InChI=1S/C9H11NO/c1-7-5-8-3-2-4-10(8)9(7)6-11/h5-6H,2-4H2,1H3
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Synonyms
ValueSource
5-Formyl-2,3-dihydro-6-methyl-1H-pyrrolizineHMDB
Chemical FormulaC9H11NO
Average Mass149.1897 Da
Monoisotopic Mass149.08406 Da
IUPAC Name6-methyl-2,3-dihydro-1H-pyrrolizine-5-carbaldehyde
Traditional Name2-methyl-6,7-dihydro-5H-pyrrolizine-3-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=C(C=O)N2CCCC2=C1
InChI Identifier
InChI=1S/C9H11NO/c1-7-5-8-3-2-4-10(8)9(7)6-11/h5-6H,2-4H2,1H3
InChI KeyNWFQKPJYEJRQRI-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
    • 

  • Aryl-aldehyde
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aldehyde
    • 

  • 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
logP1.33ALOGPS
logP1.67ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.16 m³·mol⁻¹ChemAxon
Polarizability16.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040047  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019734  
KNApSAcK IDNot Available
Chemspider ID4934503  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429126  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available