3,4-dihydro-2H-pyrrole-5-carboxylic acid

• ChemBase ID: 2551
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: OC(=O)C1=NCCC1
• Canonical SMILES: OC(=O)C1=NCCC1
• InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)
• InChIKey: RHTAIKJZSXNELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyrrole-5-carboxylic acid
• IUPAC Traditional name: 1-pyrroline-2-carboxylic acid
• Synonyms: 3,4-Dihydro-2h-Pyrrolium-5-Carboxylate

Database IDs

• PubChem SID: 160966001; 46504530
• PubChem CID: 440046

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.933183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0494486
• LogD (pH = 7.4): -2.6695833
• Log P: 0.5292145
• Molar Refractivity: 27.8388 cm^3
• Polarizability: 10.523606 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -0.85
• Solubility (Water): 2.36e+01 g/l

DETAILS

DrugBank - DB02838

Drug information: experimental