tert-butyl (3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 162486
• Molecular Formular: C11H21NO6
• Molecular Mass: 263.28754
• Monoisotopic Mass: 263.1368874
• SMILES: [C@@H]1([C@@H](C(CN(C1CO)C(=O)OC(C)(C)C)O)O)O
• Canonical SMILES: OCC1[C@@H](O)[C@H](O)C(CN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H21NO6/c1-11(2,3)18-10(17)12-4-7(14)9(16)8(15)6(12)5-13/h6-9,13-16H,4-5H2,1-3H3/t6?,7?,8-,9-/m1/s1
• InChIKey: QYBFXYKSDYOKTK-GEPGNKONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: (2R,3R,4R,5S)-3,4,5-Trihydroxy-2-(hydroxymethyl)-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-(tert-Butoxylcarbonyl)moranoline; N-Boc-1,5-imino-D-glucitol

Database IDs

• CAS Number: 122371-65-7
• PubChem SID: 162256621
• PubChem CID: 71314138

CALCULATED PROPERTIES

• Acid pKa: 12.891381
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6025501
• LogD (pH = 7.4): -1.6025516
• Log P: -1.6025501
• Molar Refractivity: 61.5695 cm^3
• Polarizability: 24.82753 Å^3
• Polar Surface Area: 110.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Beige to Brown Solid
• Melting Point: 126-127°C

Safety Information

• Storage Condition: -20°C Freezer