tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 800917
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C1CCN(C[C@H]1O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: UIJXHKXIOCDSEB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate
• Synonyms: (S)-3-Hydroxy-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 143900-44-1

CALCULATED PROPERTIES

• Acid pKa: 14.863168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86577713
• LogD (pH = 7.4): 0.8657771
• Log P: 0.86577713
• Molar Refractivity: 53.192 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%