ethyl 3-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate

• ChemBase ID: 197544
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(C(=O)OCC)ccc2)CCC1=O
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C22H20N2O6/c1-2-29-21(27)13-6-5-7-14(12-13)23-19(26)17-10-11-18(25)24(17)20-15-8-3-4-9-16(15)22(28)30-20/h3-9,12,17,20H,2,10-11H2,1H3,(H,23,26)/t17-,20?/m0/s1
• InChIKey: XNKMFAWZXIOSGQ-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate
• IUPAC Traditional name: ethyl 3-[(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate

Database IDs

• PubChem SID: 164253454
• PubChem CID: 16398990

CALCULATED PROPERTIES

• Acid pKa: 12.959227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8108964
• LogD (pH = 7.4): 2.8108952
• Log P: 2.8108964
• Molar Refractivity: 107.4422 cm^3
• Polarizability: 40.816387 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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