2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate

C27H33F6NO7SSi — CID 102425773

IUPAC2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCC(F)(F)F
InChIInChI=1S/C27H33F6NO7SSi/c1-24(2,3)43(19-12-8-6-9-13-19,20-14-10-7-11-15-20)40-16-21-22(17-39-42(36,37)27(31,32)33)41-25(4,5)34(21)23(35)38-18-26(28,29)30/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m1/s1
InChIKeyYFOWSONEFWVKPH-FGZHOGPDSA-N
MW657.70 g/mol
LogP4.93
Rot. Bonds9

About 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate

2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 102425773) has the molecular formula C27H33F6NO7SSi and a molecular weight of 657.70 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID102425773
Molecular FormulaC27H33F6NO7SSi
Molecular Weight657.70 g/mol
Exact Mass657.17
IUPAC Name2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCC(F)(F)F
InChIInChI=1S/C27H33F6NO7SSi/c1-24(2,3)43(19-12-8-6-9-13-19,20-14-10-7-11-15-20)40-16-21-22(17-39-42(36,37)27(31,32)33)41-25(4,5)34(21)23(35)38-18-26(28,29)30/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m1/s1
InChIKeyYFOWSONEFWVKPH-FGZHOGPDSA-N
XLogP4.93
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.70
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate (CID 102425773) is 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate is CC1(C)O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is YFOWSONEFWVKPH-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H33F6NO7SSi/c1-24(2,3)43(19-12-8-6-9-13-19,20-14-10-7-11-15-20)40-16-21-22(17-39-42(36,37)27(31,32)33)41-25(4,5)34(21)23(35)38-18-26(28,29)30/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate?
2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 657.70 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102425773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).