(2S)-N-(6-methylpyridin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 274200
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(Nc1nc(ccc1)C)[C@H]1NCCC1
• Canonical SMILES: O=C([C@@H]1CCCN1)Nc1cccc(n1)C
• InChI: InChI=1S/C11H15N3O/c1-8-4-2-6-10(13-8)14-11(15)9-5-3-7-12-9/h2,4,6,9,12H,3,5,7H2,1H3,(H,13,14,15)/t9-/m0/s1
• InChIKey: QILVMVSMHKJUDZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(6-methylpyridin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(6-methylpyridin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: (2S)-N-(6-methylpyridin-2-yl)pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD09723799
• PubChem SID: 164330110
• PubChem CID: 11506689

CALCULATED PROPERTIES

• Acid pKa: 11.797298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3114443
• LogD (pH = 7.4): -1.132853
• Log P: 0.84531575
• Molar Refractivity: 59.0897 cm^3
• Polarizability: 22.399258 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%