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

• ChemBase ID: 796832
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: N1(C(=O)CC(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(=O)CC1=O)OC(C)(C)C
• InChI: InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-5-6(11)4-7(10)12/h4-5H2,1-3H3
• InChIKey: JWMCWFLHZICZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,4-dioxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,4-dioxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2,4-dioxopyrrolidine-1-carboxylate

Database IDs

• CAS Number: 182352-59-6

CALCULATED PROPERTIES

• Acid pKa: 10.098348
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7784189
• LogD (pH = 7.4): 0.7775614
• Log P: 0.7784298
• Molar Refractivity: 47.6938 cm^3
• Polarizability: 18.74547 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%