tert-butyl (1R,2S)-10-phenyl-3,9,11-trioxa-6-azatricyclo[5.4.0.02,4]undecane-6-carboxylate

• ChemBase ID: 160579
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: [C@H]12[C@@H]3C(CN(C1COC(O2)c1ccccc1)C(=O)OC(C)(C)C)O3
• Canonical SMILES: O=C(N1CC2O[C@@H]2[C@H]2C1COC(O2)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C18H23NO5/c1-18(2,3)24-17(20)19-9-13-15(22-13)14-12(19)10-21-16(23-14)11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12?,13?,14-,15+,16?/m1/s1
• InChIKey: QQJPAXYKZQBUAX-MJHWXPEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,2S)-10-phenyl-3,9,11-trioxa-6-azatricyclo[5.4.0.0^2,^4]undecane-6-carboxylate
• IUPAC Traditional name: tert-butyl (1R,2S)-10-phenyl-3,9,11-trioxa-6-azatricyclo[5.4.0.0^2,^4]undecane-6-carboxylate
• Synonyms: [2R-(2α,4aα,6aβ,7aβ,7bβ)]-Hexahydro-2-phenyl-5H-1,3-dioxino[5,4-b]oxireno[d]pyridine-5-carboxylic Acid 1,1-Dimethylethyl Ester; 2,3-Anhydro-4,6-O-benzylidene-N-(tert-butoxycarbonyl)-1,5-deoxy-1,5-imino-D-glucitol

Database IDs

• CAS Number: 133697-22-0
• PubChem SID: 162254714
• PubChem CID: 46780397

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7242327
• LogD (pH = 7.4): 2.7242327
• Log P: 2.7242327
• Molar Refractivity: 84.943 cm^3
• Polarizability: 34.253025 Å^3
• Polar Surface Area: 60.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 132-134°C

Safety Information

• Storage Condition: -20°C Freezer