tert-butyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 800897
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C1CCN(C[C@H]1CCO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14/h10,14H,4-9H2,1-3H3/t10-/m1/s1
• InChIKey: DXABICKZWDHPIP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate
• Synonyms: (R)-3-(2-Hydroxy-ethyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 389889-62-7

CALCULATED PROPERTIES

• Acid pKa: 15.963479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3135436
• LogD (pH = 7.4): 1.3135436
• Log P: 1.3135436
• Molar Refractivity: 62.8318 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%