(2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 164982
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: C1C(=O)N([C@@H]([C@H]1C(=O)N)c1cccnc1)C
• Canonical SMILES: NC(=O)[C@H]1CC(=O)N([C@@H]1c1cccnc1)C
• InChI: InChI=1S/C11H13N3O2/c1-14-9(15)5-8(11(12)16)10(14)7-3-2-4-13-6-7/h2-4,6,8,10H,5H2,1H3,(H2,12,16)/t8-,10+/m0/s1
• InChIKey: AOUSFDDFFDPVFF-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxamide
• Synonyms: (2R,3R)-rel-1-Methyl-5-oxo-2-(3-pyridinyl)-3-pyrrolidinecarboxamide; trans-Cotinine Amide

Database IDs

• CAS Number: 939437-34-0
• PubChem SID: 162259115
• PubChem CID: 16744275

CALCULATED PROPERTIES

• Acid pKa: 15.715981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2855526
• LogD (pH = 7.4): -1.2185985
• Log P: -1.2176561
• Molar Refractivity: 57.1886 cm^3
• Polarizability: 22.19491 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 77-79°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C725100

Cotinine derivative. Carcinogen.