tert-butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 800846
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1CCN(C[C@H]1CO)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3/t9-/m0/s1
• InChIKey: OJCLHERKFHHUTB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 140695-84-7

CALCULATED PROPERTIES

• Acid pKa: 15.43051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91053164
• LogD (pH = 7.4): 0.91053164
• Log P: 0.91053164
• Molar Refractivity: 58.132 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%