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Showing NP-Card for Pyrroline (NP0338646)

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Record Information
Version2.0
Created at2024-09-11 16:39:59 UTC
Updated at2024-09-11 16:39:59 UTC
NP-MRD IDNP0338646
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyrroline
DescriptionPyrroline, also known as δ(2)-pyrroline, belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Notable examples of pyrrolines containing various substituents include:2-Acetyl-1-pyrroline, an aroma compound with a white bread-like smellThienamycin, a beta-lactam antibioticMTSL, a chemical used for certain NMR experimentsPyrrolysine, an unusual proteinogenic amino acid1-Pyrroline-5-carboxylic acid, a biosynthetic metabolitePorphyrin, consisting of two alternating pairs of pyrrol and pyrroline connected via methine (CH-) bridgesN-substituted pyrrolines can be generated by ring-closing metathesis. Pyrroline is a very strong basic compound (based on its pKa). In humans, pyrroline is involved in the metabolic disorder called hyperprolinemia type I. Pyrrolines, also known under the name dihydropyrroles, are three different heterocyclic organic chemical compounds that differ in the position of the double bond. Outside of the human body, Pyrroline has been detected, but not quantified in, common pea. This could make pyrroline a potential biomarker for the consumption of these foods. 1-Pyrroline is a cyclic imine, whereas 2-pyrroline and 3-pyrroline are cyclic amines. Pyrrolines are formally derived from the aromate pyrrole by hydrogenation.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338646 (Pyrroline)


  Mrv0541 02241221512D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
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3D MOL for NP0338646 (Pyrroline)

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3D SDF for NP0338646 (Pyrroline)

  Mrv0541 02241221512D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2

> <INCHI_KEY>
RSEBUVRVKCANEP-UHFFFAOYSA-N

> <FORMULA>
C4H7N

> <MOLECULAR_WEIGHT>
69.1051

> <EXACT_MASS>
69.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.8300943523749496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-pyrrole

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.22489803999999994

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.496406610816642

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
22.3275

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoline

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338646 (Pyrroline)
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PDB for NP0338646 (Pyrroline)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END

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3D PDB for NP0338646 (Pyrroline)
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SMILES for NP0338646 (Pyrroline)
C1CC=CN1
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INCHI for NP0338646 (Pyrroline)
InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2
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View in JSmol
Synonyms
ValueSource
Delta(2)-PyrrolineChEBI
Δ(2)-pyrrolineGenerator
DihydropyrroleMeSH
Chemical FormulaC4H7N
Average Mass69.1051 Da
Monoisotopic Mass69.05785 Da
IUPAC Name2,3-dihydro-1H-pyrrole
Traditional Nameazoline
CAS Registry NumberNot Available
SMILES
C1CC=CN1
InChI Identifier
InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2
InChI KeyRSEBUVRVKCANEP-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 pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolines  
Sub ClassNot Available
Direct ParentPyrrolines  
Alternative Parents
Substituents
  • Pyrroline
    • 

  • Allylamine
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Enamine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP-0.11ALOGPS
logP0.22ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)10.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.33 m³·mol⁻¹ChemAxon
Polarizability7.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006688  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrroline  
METLIN IDNot Available
PubChem Compound94395  
PDB IDNot Available
ChEBI ID32986  
Good Scents IDNot Available
References
General ReferencesNot Available