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

• ChemBase ID: 19316
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: [C@H]1(N(C(=O)CC[C@H]1C(=O)O)CC)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC[C@H]([C@@H]1c1ccccc1C)C(=O)O
• InChI: InChI=1S/C15H19NO3/c1-3-16-13(17)9-8-12(15(18)19)14(16)11-7-5-4-6-10(11)2/h4-7,12,14H,3,8-9H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
• InChIKey: ICKMFUVFDUKSRB-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-ethyl-2-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-ethyl-2-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-Ethyl-6-oxo-2-o-tolyl-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08687762
• PubChem SID: 160982623
• PubChem CID: 18525438

CALCULATED PROPERTIES

• Acid pKa: 4.539336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1171417
• LogD (pH = 7.4): -0.6551502
• Log P: 2.121757
• Molar Refractivity: 71.9141 cm^3
• Polarizability: 27.820606 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