(2R,3R)-1-(2-methoxyethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 122726
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1([C@H]([C@H](C(=O)O)CCC1=O)c1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]([C@@H]1c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-20-10-9-16-13(17)8-7-12(15(18)19)14(16)11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,18,19)/t12-,14+/m1/s1
• InChIKey: VZYTVYBLTFIWOM-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-(2-methoxyethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-(2-methoxyethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-(2-methoxyethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162217079
• PubChem CID: 17571647

CALCULATED PROPERTIES

• Acid pKa: 4.37592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05070507
• LogD (pH = 7.4): -1.701898
• Log P: 1.204552
• Molar Refractivity: 73.1678 cm^3
• Polarizability: 28.612207 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true