tert-butyl 3-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 69933
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: N1(CC(CCC1)C(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-6-4-5-8(7-13)9(12)14/h8H,4-7H2,1-3H3,(H2,12,14)
• InChIKey: APFUDGDIIFSTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-carbamoylpiperidine-1-carboxylate
• Synonyms: 1-Boc-3-Carbamoylpiperidine; tert-butyl 3-(aminocarbonyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 91419-49-7; 88466-77-7
• MDL Number: MFCD06658365
• PubChem SID: 162035658
• PubChem CID: 14661895

CALCULATED PROPERTIES

• Acid pKa: 16.35472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5123901
• LogD (pH = 7.4): 0.5123901
• Log P: 0.5123901
• Molar Refractivity: 59.7386 cm^3
• Polarizability: 23.418682 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%