1-[(tert-butoxy)carbonyl]-4-fluoropiperidine-4-carboxylic acid

• ChemBase ID: 277718
• Molecular Formular: C11H18FNO4
• Molecular Mass: 247.2633232
• Monoisotopic Mass: 247.12198628
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)F)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H18FNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15)
• InChIKey: NRQOTEPIFSRDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08062530
• PubChem SID: 164333628
• PubChem CID: 21050397

CALCULATED PROPERTIES

• Acid pKa: 3.9856825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51763606
• LogD (pH = 7.4): -2.161628
• Log P: 1.0055964
• Molar Refractivity: 57.8451 cm^3
• Polarizability: 22.57323 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%