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

• ChemBase ID: 68117
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: N1(C[C@@H](CCC1)CO)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-/m1/s1
• InChIKey: OJCLHERKFHHUTB-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: (R)-1-Boc-3-(Hydroxymethyl)piperidine; tert-Butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate; (3R)-1-(tert-Butoxycarbonyl)-3-(hydroxymethyl)piperidine; (3R)-3-(Hydroxymethyl)piperidine, N-BOC protected; N-Boc-3-Piperidinemethanol; (R)-N-Boc-3-Piperidinemethanol; (R)-(-)-1-Boc-3-(hydroxymethyl)piperidine; (R)-(-)-1-Boc-3-(羟甲基)哌啶

Database IDs

• CAS Number: 116574-71-1; 140695-85-8
• MDL Number: MFCD02683202; MFCD03094733
• PubChem SID: 162033849
• PubChem CID: 1514447

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

Physical Property

• Melting Point: 91-94°C; 91-94°C
• Optical Rotation: -20 (c=2 in methanol)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%