methyl 3-(1-methyl-5-oxopyrrolidin-3-yl)-3-oxopropanoate

• ChemBase ID: 62125
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: N1(C(=O)CC(C(=O)CC(=O)OC)C1)C
• Canonical SMILES: COC(=O)CC(=O)C1CC(=O)N(C1)C
• InChI: InChI=1S/C9H13NO4/c1-10-5-6(3-8(10)12)7(11)4-9(13)14-2/h6H,3-5H2,1-2H3
• InChIKey: MDMJPUZMQZBNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-methyl-5-oxopyrrolidin-3-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(1-methyl-5-oxopyrrolidin-3-yl)-3-oxopropanoate
• Synonyms: 3-(1-Methyl-5-oxo-pyrrolidin-3-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143146
• PubChem SID: 162027864
• PubChem CID: 46949936

CALCULATED PROPERTIES

• Acid pKa: 11.335012
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37620062
• LogD (pH = 7.4): -0.3762503
• Log P: -0.60953325
• Molar Refractivity: 47.9048 cm^3
• Polarizability: 18.74547 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false