methyl 2,4-dioxopyrrolidine-3-carboxylate

• ChemBase ID: 285640
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: C1(C(=O)NCC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CNC1=O
• InChI: InChI=1S/C6H7NO4/c1-11-6(10)4-3(8)2-7-5(4)9/h4H,2H2,1H3,(H,7,9)
• InChIKey: GQEDOGKXSMQIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 2,4-dioxopyrrolidine-3-carboxylate
• Synonyms: methyl 2,4-dioxopyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD21602602
• PubChem SID: 180671171
• PubChem CID: 533986

CALCULATED PROPERTIES

• Acid pKa: 2.3110824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8350332
• LogD (pH = 7.4): -2.868271
• Log P: -1.0028564
• Molar Refractivity: 33.7595 cm^3
• Polarizability: 13.315926 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -1.208

Product Information

• Purity: 95%