1-[(tert-butoxy)carbonyl]-4,4-difluoropiperidine-2-carboxylic acid

• ChemBase ID: 814098
• Molecular Formular: C11H17F2NO4
• Molecular Mass: 265.2537864
• Monoisotopic Mass: 265.11256447
• SMILES: C1(CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C)(F)F
• Canonical SMILES: OC(=O)C1CC(F)(F)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-5-4-11(12,13)6-7(14)8(15)16/h7H,4-6H2,1-3H3,(H,15,16)
• InChIKey: BEYLYGCFFXJNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4,4-difluoropiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4,4-difluoropiperidine-2-carboxylic acid
• Synonyms: 1-(tert-butoxycarbonyl)-4,4-difluoropiperidine-2-carboxylic acid

Database IDs

• CAS Number: 661458-34-0

CALCULATED PROPERTIES

• Acid pKa: 4.040506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37934467
• LogD (pH = 7.4): -1.2853996
• Log P: 1.8499782
• Molar Refractivity: 57.121 cm^3
• Polarizability: 22.446436 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%