(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[3-(propan-2-yloxy)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 196509
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCCOC(C)C)CCC1=O
• Canonical SMILES: CC(OCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H24N2O5/c1-12(2)25-11-5-10-20-17(23)15-8-9-16(22)21(15)18-13-6-3-4-7-14(13)19(24)26-18/h3-4,6-7,12,15,18H,5,8-11H2,1-2H3,(H,20,23)/t15-,18?/m0/s1
• InChIKey: UYNMNIDJBGHXSF-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[3-(propan-2-yloxy)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(3-isopropoxypropyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252419
• PubChem CID: 16398795

CALCULATED PROPERTIES

• Acid pKa: 14.915254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2194102
• LogD (pH = 7.4): 1.2194102
• Log P: 1.2194102
• Molar Refractivity: 94.1862 cm^3
• Polarizability: 36.704643 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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