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

• ChemBase ID: 197857
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCC2OCCC2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C18H20N2O5/c21-15-8-7-14(16(22)19-10-11-4-3-9-24-11)20(15)17-12-5-1-2-6-13(12)18(23)25-17/h1-2,5-6,11,14,17H,3-4,7-10H2,(H,19,22)/t11?,14-,17?/m0/s1
• InChIKey: LPVUBEMQVNVTLG-WKXXDYOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253767
• PubChem CID: 16399052

CALCULATED PROPERTIES

• Acid pKa: 14.709574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85163206
• LogD (pH = 7.4): 0.85163206
• Log P: 0.85163206
• Molar Refractivity: 87.3646 cm^3
• Polarizability: 34.159508 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds