tert-butyl 4-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 91888
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: N1(CCC(CC1)C(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14/h8H,4-7H2,1-3H3,(H2,12,14)
• InChIKey: YHFUWPUJUMZXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-carbamoylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-carbamoylpiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-carbamoylpiperidine; 1-(tert-Butoxycarbonyl)piperidine-4-carboxamide; 4-Carbamoylpiperidine, N1-BOC protected; tert-butyl 4-carbamoylpiperidine-1-carboxylate; 1-Boc-4-Piperidine carboxamide; tert-butyl 4-(aminocarbonyl)tetrahydropyridine-1(2H)-carboxylate; 1-N-Boc-Piperidine-4-carboxamide

Database IDs

• CAS Number: 91419-48-6
• MDL Number: MFCD02180953
• PubChem SID: 162078586
• PubChem CID: 2735646

CALCULATED PROPERTIES

• Acid pKa: 16.373991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35648257
• LogD (pH = 7.4): 0.35648263
• Log P: 0.35648263
• Molar Refractivity: 59.8926 cm^3
• Polarizability: 23.418682 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 160°C; 163-164°C
• Hydrophobicity(logP): 0.431

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%