tert-butyl 4-(carbamoylmethyl)piperazine-1-carboxylate

• ChemBase ID: 71948
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C1N(CCN(C1)CC(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)8-9(12)15/h4-8H2,1-3H3,(H2,12,15)
• InChIKey: AZWRCNSWXLELKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(carbamoylmethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(carbamoylmethyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-amino-2-oxoethyl)-piperazine-1-carboxylate

Database IDs

• CAS Number: 77278-70-7
• MDL Number: MFCD08062583
• PubChem SID: 162037245
• PubChem CID: 17750354

CALCULATED PROPERTIES

• Acid pKa: 15.56096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61087847
• LogD (pH = 7.4): -0.39510384
• Log P: -0.39152515
• Molar Refractivity: 63.6454 cm^3
• Polarizability: 24.94813 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT