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

• ChemBase ID: 814095
• Molecular Formular: C14H16FNO4
• Molecular Mass: 281.2795432
• Monoisotopic Mass: 281.10633622
• SMILES: [C@@H]1(CCN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1)F
• Canonical SMILES: F[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16FNO4/c15-11-6-7-16(12(8-11)13(17)18)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1
• InChIKey: OFKSKDKKCNWFIA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.958309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1103715
• LogD (pH = 7.4): -1.5225735
• Log P: 1.659919
• Molar Refractivity: 68.3576 cm^3
• Polarizability: 26.557089 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%