(2S)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 274051
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C(=O)([C@H]1NCCC1)NC
• Canonical SMILES: CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H12N2O/c1-7-6(9)5-3-2-4-8-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m0/s1
• InChIKey: URHXQSTYLJNJMT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S)-N-methylpyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD01632067
• PubChem SID: 164329961
• PubChem CID: 10374482

CALCULATED PROPERTIES

• Acid pKa: 15.962976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8866143
• LogD (pH = 7.4): -3.030221
• Log P: -0.68040794
• Molar Refractivity: 34.7832 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.591

Product Information

• Purity: 95%