3,4-dihydro-2H-pyrrole-2-carboxylic acid

• ChemBase ID: 125168
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: O=C(O)C1N=CCC1
• Canonical SMILES: OC(=O)C1CCC=N1
• InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)
• InChIKey: DWAKNKKXGALPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-pyrroline-5-carboxylic acid
• Synonyms: 1-Pyrroline-5-carboxylic acid

Database IDs

• CAS Number: 2906-39-0
• PubChem SID: 162219518
• PubChem CID: 1196
• CHEBI ID: 1372
• CHEMBL: 1161508
• Chemspider ID: 1159
• KEGG ID: C04322
• MeSH Name: Delta-1-pyrroline-5-carboxylate
• Wikipedia Title: 1-Pyrroline-5-carboxylic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.8219557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3723328
• LogD (pH = 7.4): -3.3909528
• Log P: -2.279439
• Molar Refractivity: 27.3973 cm^3
• Polarizability: 10.523606 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true