ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate

• ChemBase ID: 53848
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: C1(=O)C(CN(C1=O)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CN(C(=O)C1=O)Cc1ccccc1
• InChI: InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
• InChIKey: FQMSSTZJKSWSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
• Synonyms: 1-Benzyl-4,5-dioxo-pyrrolidine-3-carboxylic acid ethyl ester; ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD00098219
• PubChem SID: 162058611
• PubChem CID: 219271

CALCULATED PROPERTIES

• Acid pKa: 5.616521
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3624485
• LogD (pH = 7.4): -0.0128386915
• Log P: 1.6064793
• Molar Refractivity: 68.1676 cm^3
• Polarizability: 26.413628 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%