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

• ChemBase ID: 195838
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCC=C)CCC1=O
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N2O4/c1-2-9-17-14(20)12-7-8-13(19)18(12)15-10-5-3-4-6-11(10)16(21)22-15/h2-6,12,15H,1,7-9H2,(H,17,20)/t12-,15?/m0/s1
• InChIKey: SJYKCFKVRZZWIO-SFVWDYPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251748
• PubChem CID: 16398663

CALCULATED PROPERTIES

• Acid pKa: 14.666697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1642928
• LogD (pH = 7.4): 1.1642928
• Log P: 1.1642928
• Molar Refractivity: 78.2726 cm^3
• Polarizability: 30.234442 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