tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 800900
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C1CCN([C@@H](C1)CCO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC[C@@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10,14H,4-9H2,1-3H3/t10-/m0/s1
• InChIKey: LTVQOFUGXMVESU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 199942-74-0

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3703055
• Log P: 1.3703055
• Molar Refractivity: 62.6584 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.923175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3703055

PROPERTIES

Product Information

• Purity: 97%