tert-butyl 3-carbamoylpiperazine-1-carboxylate

• ChemBase ID: 62418
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: C(=O)(N1CC(C(=O)N)NCC1)OC(C)(C)C
• Canonical SMILES: NC(=O)C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-4-12-7(6-13)8(11)14/h7,12H,4-6H2,1-3H3,(H2,11,14)
• InChIKey: RNNSDOSONODDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-carbamoylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-carbamoylpiperazine-1-carboxylate
• Synonyms: 3-Carbamoyl-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD09608050
• PubChem SID: 162028157
• PubChem CID: 11042527

CALCULATED PROPERTIES

• Acid pKa: 16.039911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4463714
• LogD (pH = 7.4): -0.59766835
• Log P: -0.56261677
• Molar Refractivity: 58.096 cm^3
• Polarizability: 23.118917 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false