(2R,3R)-1-ethyl-2-(2-fluorophenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 31741
• Molecular Formular: C14H16FNO3
• Molecular Mass: 265.2801432
• Monoisotopic Mass: 265.1114216
• SMILES: [C@H]1(N(C(=O)CC[C@H]1C(=O)O)CC)c1c(F)cccc1
• Canonical SMILES: CCN1C(=O)CC[C@H]([C@@H]1c1ccccc1F)C(=O)O
• InChI: InChI=1S/C14H16FNO3/c1-2-16-12(17)8-7-10(14(18)19)13(16)9-5-3-4-6-11(9)15/h3-6,10,13H,2,7-8H2,1H3,(H,18,19)/t10-,13+/m1/s1
• InChIKey: IGYKYWNSDKETTP-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-ethyl-2-(2-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-ethyl-2-(2-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-Ethyl-2-(2-fluoro-phenyl)-6-oxo-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08690223
• PubChem SID: 160995048
• PubChem CID: 18525643

CALCULATED PROPERTIES

• Acid pKa: 4.189937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42281815
• LogD (pH = 7.4): -1.2892445
• Log P: 1.7510375
• Molar Refractivity: 67.0893 cm^3
• Polarizability: 25.784657 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false