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

• ChemBase ID: 31689
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: [C@H]1(N(C(=O)CC[C@H]1C(=O)O)CCOC)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC[C@H]([C@@H]1c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-21-10-9-17-14(18)8-7-12(16(19)20)15(17)11-5-3-4-6-13(11)22-2/h3-6,12,15H,7-10H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
• InChIKey: NYNVKFQJJYOTKZ-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11499056
• PubChem SID: 160994996
• PubChem CID: 18525427

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.0052009
• Log P: 1.0468808
• Molar Refractivity: 79.631 cm^3
• Polarizability: 31.154308 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.1723495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29801205

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false