(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 19317
• Molecular Formular: C15H18ClNO4
• Molecular Mass: 311.76072
• Monoisotopic Mass: 311.09243574
• SMILES: [C@H]1(N(C(=O)CC[C@H]1C(=O)O)CCOC)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC[C@H]([C@@H]1c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C15H18ClNO4/c1-21-9-8-17-13(18)7-6-11(15(19)20)14(17)10-4-2-3-5-12(10)16/h2-5,11,14H,6-9H2,1H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: FOOHABSZVAISCF-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: (2R,3R)-2-(2-Chloro-phenyl)-1-(2-methoxy-ethyl)-6-oxo-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08687457
• PubChem SID: 160982624
• PubChem CID: 18525439

CALCULATED PROPERTIES

• Acid pKa: 4.179214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47021514
• LogD (pH = 7.4): -1.2388978
• Log P: 1.8085967
• Molar Refractivity: 77.9726 cm^3
• Polarizability: 30.5326 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false