ethyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

• ChemBase ID: 83983
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(c2ccc(cc2)C(=O)OCC)C(=O)CCC1=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)CCC1=O
• InChI: InChI=1S/C13H13NO4/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-8-12(14)16/h3-6H,2,7-8H2,1H3
• InChIKey: BGNSWUCREVARSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
• Synonyms: Ethyl 4-(2,5-dioxotetrahydro-1H-pyrrol-1-yl)benzoate

Database IDs

• CAS Number: 92634-76-9
• MDL Number: MFCD00173914
• PubChem SID: 162071099
• PubChem CID: 2758742

CALCULATED PROPERTIES

• Acid pKa: 17.163942
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2484479
• LogD (pH = 7.4): 1.2484479
• Log P: 1.2484479
• Molar Refractivity: 63.7296 cm^3
• Polarizability: 24.53935 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true