methyl 3-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-oxopropanoate

• ChemBase ID: 62810
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: N1(C(=O)CC(C1)C(=O)CC(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)CC(=O)C1CC(=O)N(C1)c1cccc(c1)C
• InChI: InChI=1S/C15H17NO4/c1-10-4-3-5-12(6-10)16-9-11(7-14(16)18)13(17)8-15(19)20-2/h3-6,11H,7-9H2,1-2H3
• InChIKey: NBFPVEPAGRIDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-oxopropanoate
• IUPAC Traditional name: methyl 3-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-oxopropanoate
• Synonyms: 3-Oxo-3-(5-oxo-1-m-tolyl-pyrrolidin-3-yl)-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143187
• PubChem SID: 162028549
• PubChem CID: 46949975

CALCULATED PROPERTIES

• Acid pKa: 11.334292
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7951792
• LogD (pH = 7.4): 1.7951294
• Log P: 1.5618466
• Molar Refractivity: 72.7236 cm^3
• Polarizability: 28.162613 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false