tert-butyl 4-amino-4-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 53462
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C(=O)(N1CCC(C(=O)N)(CC1)N)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(N)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-10(2,3)17-9(16)14-6-4-11(13,5-7-14)8(12)15/h4-7,13H2,1-3H3,(H2,12,15)
• InChIKey: REYFNZOBKWUTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-4-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-4-carbamoylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-amino-4-carbamoylpiperidine-1-carboxylate

Database IDs

• CAS Number: 288154-18-7
• MDL Number: MFCD04114477
• PubChem SID: 162058225
• PubChem CID: 10562199

CALCULATED PROPERTIES

• Acid pKa: 16.067928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3887336
• LogD (pH = 7.4): -1.7319086
• Log P: -0.79931974
• Molar Refractivity: 63.0169 cm^3
• Polarizability: 24.94813 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%