1-benzyl 2-methyl 4-hydroxypiperidine-1,2-dicarboxylate

• ChemBase ID: 814099
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C1(CCN(C(C1)C(=O)OC)C(=O)OCc1ccccc1)O
• Canonical SMILES: COC(=O)C1CC(O)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO5/c1-20-14(18)13-9-12(17)7-8-16(13)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3
• InChIKey: UZYUNWAMEQIRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl 4-hydroxypiperidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl 4-hydroxypiperidine-1,2-dicarboxylate
• Synonyms: (2R,4S)-1-benzyl 2-methyl 4-hydroxypiperidine-1,2-dicarboxylate

Database IDs

• CAS Number: 475504-31-5

CALCULATED PROPERTIES

• Acid pKa: 15.146098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9147213
• LogD (pH = 7.4): 0.9147213
• Log P: 0.9147213
• Molar Refractivity: 74.8188 cm^3
• Polarizability: 29.512598 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%