(2S)-N-cyclohexyl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 197516
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC2CCCCC2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NC1CCCCC1
• InChI: InChI=1S/C19H22N2O4/c22-16-11-10-15(17(23)20-12-6-2-1-3-7-12)21(16)18-13-8-4-5-9-14(13)19(24)25-18/h4-5,8-9,12,15,18H,1-3,6-7,10-11H2,(H,20,23)/t15-,18?/m0/s1
• InChIKey: UMZPNGRRXISYFG-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-cyclohexyl-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164253426
• PubChem CID: 16398984

CALCULATED PROPERTIES

• Acid pKa: 14.809494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2323136
• LogD (pH = 7.4): 2.2323136
• Log P: 2.2323136
• Molar Refractivity: 90.1241 cm^3
• Polarizability: 35.263496 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Rare Derivatives of Natural Compounds