(2R,3R)-1-ethyl-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 31688
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1([C@H]([C@H](C(=O)O)CCC1=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN1C(=O)CC[C@H]([C@@H]1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C15H19NO3/c1-3-16-13(17)9-8-12(15(18)19)14(16)11-6-4-10(2)5-7-11/h4-7,12,14H,3,8-9H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
• InChIKey: NYSYCGLAGQIEDC-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-ethyl-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-ethyl-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-Ethyl-6-oxo-2-p-tolyl-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11499055
• PubChem SID: 160994995
• PubChem CID: 18525426

CALCULATED PROPERTIES

• Acid pKa: 4.536346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1144536
• LogD (pH = 7.4): -0.65760714
• Log P: 2.121757
• Molar Refractivity: 71.9141 cm^3
• Polarizability: 27.820322 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