tert-butyl 4-(carbamoylamino)piperidine-1-carboxylate

• ChemBase ID: 258082
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C(=O)(N1CCC(NC(=O)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-6-4-8(5-7-14)13-9(12)15/h8H,4-7H2,1-3H3,(H3,12,13,15)
• InChIKey: DNJITBZVBYLUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(carbamoylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(carbamoylamino)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(aminocarbonyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11505616
• PubChem SID: 164313992
• PubChem CID: 39870371

CALCULATED PROPERTIES

• Acid pKa: 15.094089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21320662
• LogD (pH = 7.4): -0.21320654
• Log P: -0.21320654
• Molar Refractivity: 63.1908 cm^3
• Polarizability: 24.575651 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.241

Product Information

• Purity: 95%