1-[(tert-butoxy)carbonyl]-5,5-difluoropiperidine-3-carboxylic acid

• ChemBase ID: 65417
• Molecular Formular: C11H17F2NO4
• Molecular Mass: 265.2537864
• Monoisotopic Mass: 265.11256447
• SMILES: C1(CN(CC(C1)(F)F)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CC(C1)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-5-7(8(15)16)4-11(12,13)6-14/h7H,4-6H2,1-3H3,(H,15,16)
• InChIKey: MSNKMLCRSUWLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-5,5-difluoropiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5,5-difluoropiperidine-3-carboxylic acid
• Synonyms: 5,5-Difluoro-1,3-piperidinedicarboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1255666-86-4
• MDL Number: MFCD18433630
• PubChem SID: 162031156
• PubChem CID: 66521743

CALCULATED PROPERTIES

• Acid pKa: 4.4507937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26179126
• LogD (pH = 7.4): -1.5016305
• Log P: 1.3467053
• Molar Refractivity: 58.0938 cm^3
• Polarizability: 22.446669 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%