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

• ChemBase ID: 122725
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1([C@H]([C@H](C(=O)O)CCC1=O)c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCN1C(=O)CC[C@H]([C@@H]1c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-4-17-14(18)8-6-11(16(19)20)15(17)10-5-7-12(21-2)13(9-10)22-3/h5,7,9,11,15H,4,6,8H2,1-3H3,(H,19,20)/t11-,15+/m1/s1
• InChIKey: PNRDNHRKDCHUOI-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217078
• PubChem CID: 8027266

CALCULATED PROPERTIES

• Acid pKa: 4.0445156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17380744
• LogD (pH = 7.4): -1.8399944
• Log P: 1.2929931
• Molar Refractivity: 79.7993 cm^3
• Polarizability: 31.139612 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true