benzyl (2S)-2-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 287302
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: O=C(N1[C@H](C(=O)N)CCCC1)OCc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O3/c15-13(17)12-8-4-5-9-16(12)14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,15,17)/t12-/m0/s1
• InChIKey: AJMWIWWTWGDVSH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-carbamoylpiperidine-1-carboxylate
• Synonyms: L-1-Cbz-pipecolinamide

Database IDs

• CAS Number: 61703-39-7
• PubChem SID: 180672833
• PubChem CID: 27281976

CALCULATED PROPERTIES

• Acid pKa: 15.889777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4941912
• LogD (pH = 7.4): 1.4941912
• Log P: 1.4941912
• Molar Refractivity: 70.2896 cm^3
• Polarizability: 27.454065 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%