tert-butyl 2-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 287287
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: O=C(C1N(C(=O)OC(C)(C)C)CCCC1)N
• Canonical SMILES: NC(=O)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-7-5-4-6-8(13)9(12)14/h8H,4-7H2,1-3H3,(H2,12,14)
• InChIKey: KIFYKONQFFJILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-carbamoylpiperidine-1-carboxylate
• Synonyms: 1-N-Boc-Piperidine-2-carboxamide

Database IDs

• CAS Number: 388077-74-5
• PubChem SID: 180672818
• PubChem CID: 2756820

CALCULATED PROPERTIES

• Acid pKa: 16.111668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8236777
• LogD (pH = 7.4): 0.8236777
• Log P: 0.8236777
• Molar Refractivity: 59.4826 cm^3
• Polarizability: 23.418682 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%