(2S)-pyrrolidine-2-carboxamide

• ChemBase ID: 797571
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: N1[C@@H](CCC1)C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
• InChIKey: VLJNHYLEOZPXFW-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-pyrrolidine-2-carboxamide
• IUPAC Traditional name: prolinamide
• Synonyms: (S)-Pyrrolidine-2-carboxylic acid amide

Database IDs

• CAS Number: 7531-52-4

CALCULATED PROPERTIES

• Acid pKa: 16.315544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.110417
• LogD (pH = 7.4): -3.255289
• Log P: -0.904084
• Molar Refractivity: 29.8865 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 99%