methyl 2,6-dioxopiperidine-4-carboxylate

• ChemBase ID: 810594
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: C1(CC(=O)NC(=O)C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(=O)NC(=O)C1
• InChI: InChI=1S/C7H9NO4/c1-12-7(11)4-2-5(9)8-6(10)3-4/h4H,2-3H2,1H3,(H,8,9,10)
• InChIKey: JJANKIQEFZWJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dioxopiperidine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-dioxopiperidine-4-carboxylate
• Synonyms: 2,6-DIOXOPIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 11.79002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1802646
• LogD (pH = 7.4): -1.1802818
• Log P: -1.1802644
• Molar Refractivity: 37.8914 cm^3
• Polarizability: 15.119162 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%