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

• ChemBase ID: 806760
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: [C@@H]1(CCN([C@H](C1)C(=O)OC)C(=O)OC(C)(C)C)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m0/s1
• InChIKey: RNMVWSAJMIKMDY-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 181269-87-4

CALCULATED PROPERTIES

• Acid pKa: 15.146098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24420783
• LogD (pH = 7.4): 0.24420783
• Log P: 0.24420783
• Molar Refractivity: 64.0118 cm^3
• Polarizability: 25.495325 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%