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

• ChemBase ID: 195693
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC(CC)C)CCC1=O
• Canonical SMILES: CCC(NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4/c1-3-10(2)18-15(21)13-8-9-14(20)19(13)16-11-6-4-5-7-12(11)17(22)23-16/h4-7,10,13,16H,3,8-9H2,1-2H3,(H,18,21)/t10?,13-,16?/m0/s1
• InChIKey: ARGYSBFCUPNCDR-QCIACWGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251603
• PubChem CID: 16398629

CALCULATED PROPERTIES

• Acid pKa: 14.792057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7289484
• LogD (pH = 7.4): 1.7289484
• Log P: 1.7289484
• Molar Refractivity: 82.8013 cm^3
• Polarizability: 32.31407 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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