(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate

• ChemBase ID: 170377
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1ccc(cn1)[C@@H]1C[C@H](C(=O)N1C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@H](N(C1=O)C)c1cccnc1
• InChI: InChI=1S/C12H14N2O3/c1-8(15)17-11-6-10(14(2)12(11)16)9-4-3-5-13-7-9/h3-5,7,10-11H,6H2,1-2H3/t10-,11+/m0/s1
• InChIKey: ZCLBVMFGRVMSHK-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate
• IUPAC Traditional name: (3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate
• Synonyms: (3R-trans)-3-(acetyloxy)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone; (3'R,5'S)-3'-Hydroxy Cotinine Acetate; Hydroxycotinine Acetate; trans-3'-Hydroxy Cotinine Acetate

Database IDs

• CAS Number: 111034-55-0
• PubChem SID: 164226287
• PubChem CID: 29981280

CALCULATED PROPERTIES

• Acid pKa: 18.873665
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36061028
• LogD (pH = 7.4): -0.29305175
• Log P: -0.29209998
• Molar Refractivity: 59.8806 cm^3
• Polarizability: 23.600433 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H924508

Cotinine derivative. Carcinogen.