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

• ChemBase ID: 814096
• Molecular Formular: C11H18FNO4
• Molecular Mass: 247.2633232
• Monoisotopic Mass: 247.12198628
• SMILES: [C@@H]1(CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C)F
• Canonical SMILES: F[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18FNO4/c1-11(2,3)17-10(16)13-5-4-7(12)6-8(13)9(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
• InChIKey: HTEKKPRKMGEXAE-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260602-67-2

CALCULATED PROPERTIES

• Acid pKa: 4.106044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41857055
• LogD (pH = 7.4): -2.1057246
• Log P: 0.9894056
• Molar Refractivity: 57.5506 cm^3
• Polarizability: 22.571947 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%