tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 59457
• Molecular Formular: C11H19F2NO3
• Molecular Mass: 251.2702664
• Monoisotopic Mass: 251.13329991
• SMILES: N1(CC(CC(C1)CO)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CN(CC(C1)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-5-8(6-15)4-11(12,13)7-14/h8,15H,4-7H2,1-3H3
• InChIKey: DKUMSJHVAJEAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: 3,3-Difluoro-5-hydroxymethyl-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD16875553
• PubChem SID: 162064220
• PubChem CID: 54772387

CALCULATED PROPERTIES

• Acid pKa: 15.420015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93790424
• LogD (pH = 7.4): 0.93790424
• Log P: 0.93790424
• Molar Refractivity: 58.3094 cm^3
• Polarizability: 22.422445 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%