tert-butyl 4-carbamoylpiperazine-1-carboxylate

• ChemBase ID: 258083
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: C(=O)(N1CCN(C(=O)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-6-4-12(5-7-13)8(11)14/h4-7H2,1-3H3,(H2,11,14)
• InChIKey: BQAKNTNUYDSUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-carbamoylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-carbamoylpiperazine-1-carboxylate
• Synonyms: tert-butyl 4-(aminocarbonyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 883554-88-9
• MDL Number: MFCD06796406
• PubChem SID: 164313993
• PubChem CID: 17750351

CALCULATED PROPERTIES

• Acid pKa: 15.877489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16921705
• LogD (pH = 7.4): -0.16921704
• Log P: -0.16921704
• Molar Refractivity: 58.6865 cm^3
• Polarizability: 22.74907 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%