rel-1-benzyl 2-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate

• ChemBase ID: 806759
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]1(CCN([C@H](C1)C(=O)OC)C(=O)OCc1ccccc1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](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/t12-,13+/m0/s1
• InChIKey: UZYUNWAMEQIRQH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-1-benzyl 2-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate
• IUPAC Traditional name: rel-1-benzyl 2-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate
• Synonyms: CIS-4-HYDROXY-PIPERIDINE-1,2-DICARBOXYLIC ACID 1-BENZYL ESTER 2-METHYL ESTER

Database IDs

• CAS Number: 133192-45-7

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%