tert-butyl 3,5-dioxopiperazine-1-carboxylate

• ChemBase ID: 284780
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: N1(C(=O)OC(C)(C)C)CC(=O)NC(=O)C1
• Canonical SMILES: O=C(N1CC(=O)NC(=O)C1)OC(C)(C)C
• InChI: InChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)11-4-6(12)10-7(13)5-11/h4-5H2,1-3H3,(H,10,12,13)
• InChIKey: RUVRAIGXERUAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,5-dioxopiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,5-dioxopiperazine-1-carboxylate
• Synonyms: tert-butyl 3,5-dioxopiperazine-1-carboxylate

Database IDs

• MDL Number: MFCD16990495
• PubChem SID: 180670311
• PubChem CID: 59834673

CALCULATED PROPERTIES

• Acid pKa: 11.488666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54870784
• LogD (pH = 7.4): -0.5487424
• Log P: -0.54870737
• Molar Refractivity: 50.6021 cm^3
• Polarizability: 19.911848 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%