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

• ChemBase ID: 287617
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: OC[C@H]1N(C(=O)OC(C)(C)C)CCCC1
• Canonical SMILES: OC[C@@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h9,13H,4-8H2,1-3H3/t9-/m0/s1
• InChIKey: PZTAGFCBNDBBFZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: (S)-1-Boc-2-(Hydroxymethyl)piperidine

Database IDs

• CAS Number: 134441-93-3
• PubChem SID: 180673148
• PubChem CID: 6933954

CALCULATED PROPERTIES

• Acid pKa: 15.090304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3103458
• LogD (pH = 7.4): 1.3103458
• Log P: 1.3103458
• Molar Refractivity: 57.793 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: 95+%