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

• ChemBase ID: 31690
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: [C@H]1(N(C(=O)CC[C@H]1C(=O)O)CC)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCN1C(=O)CC[C@H]([C@@H]1c1ccc(cc1OC)OC)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-4-17-14(18)8-7-12(16(19)20)15(17)11-6-5-10(21-2)9-13(11)22-3/h5-6,9,12,15H,4,7-8H2,1-3H3,(H,19,20)/t12-,15+/m1/s1
• InChIKey: LVQXQKXCMBOFAI-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
• Synonyms: (2R,3R)-2-(2,4-Dimethoxy-phenyl)-1-ethyl-6-oxo-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08448727
• PubChem SID: 160994997
• PubChem CID: 16762508

CALCULATED PROPERTIES

• Acid pKa: 4.0338917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18398595
• LogD (pH = 7.4): -1.8463205
• Log P: 1.2929931
• Molar Refractivity: 79.7993 cm^3
• Polarizability: 31.138384 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false