tert-butyl 2,4-dioxopiperidine-1-carboxylate

• ChemBase ID: 65271
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C1C(=O)CCN(C1=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN(C(=O)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-5-4-7(12)6-8(11)13/h4-6H2,1-3H3
• InChIKey: SLCAHLSQXDNQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,4-dioxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,4-dioxopiperidine-1-carboxylate
• Synonyms: 2,4-Dioxopiperidine-1-carboxylic acid tert-butyl ester; tert-Butyl 2,4-dioxopiperidine-1-carboxylate

Database IDs

• CAS Number: 845267-78-9
• MDL Number: MFCD10566071
• PubChem SID: 162031010
• PubChem CID: 23730999

CALCULATED PROPERTIES

• Acid pKa: 10.702041
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0154399
• LogD (pH = 7.4): 1.0152261
• Log P: 1.0154426
• Molar Refractivity: 52.3932 cm^3
• Polarizability: 20.565758 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%