2,5-dioxopyrrolidin-1-yl (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 201531
• Molecular Formular: C17H14N2O7
• Molecular Mass: 358.30226
• Monoisotopic Mass: 358.0801008
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)ON2C(=O)CCC2=O)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)ON1C(=O)CCC1=O
• InChI: InChI=1S/C17H14N2O7/c20-12-6-5-11(17(24)26-19-13(21)7-8-14(19)22)18(12)15-9-3-1-2-4-10(9)16(23)25-15/h1-4,11,15H,5-8H2/t11-,15?/m0/s1
• InChIKey: WMNRFVNORBSCDB-VPHXOMNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164257441
• PubChem CID: 16399872

CALCULATED PROPERTIES

• Acid pKa: 15.600294
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.38589495
• LogD (pH = 7.4): 0.38589495
• Log P: 0.38589495
• Molar Refractivity: 82.9448 cm^3
• Polarizability: 32.61928 Å^3
• Polar Surface Area: 110.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds