tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

C22H21F4NO4S — CID 86593283

IUPACtert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C22H21F4NO4S/c1-21(2,3)31-20(29)27-17(12-13-5-4-6-16(11-13)32-22(24,25)26)18(30-19(27)28)14-7-9-15(23)10-8-14/h4-11,17-18H,12H2,1-3H3
InChIKeyRGBIMGYWVPVAKS-UHFFFAOYSA-N
MW471.47 g/mol
LogP6.48
Rot. Bonds4

About tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 86593283) has the molecular formula C22H21F4NO4S and a molecular weight of 471.47 g/mol. Its IUPAC name is tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID86593283
Molecular FormulaC22H21F4NO4S
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Nametert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C22H21F4NO4S/c1-21(2,3)31-20(29)27-17(12-13-5-4-6-16(11-13)32-22(24,25)26)18(30-19(27)28)14-7-9-15(23)10-8-14/h4-11,17-18H,12H2,1-3H3
InChIKeyRGBIMGYWVPVAKS-UHFFFAOYSA-N
XLogP6.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 86593283) is tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(SC(F)(F)F)c1.
What is the InChIKey of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is RGBIMGYWVPVAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO4S/c1-21(2,3)31-20(29)27-17(12-13-5-4-6-16(11-13)32-22(24,25)26)18(30-19(27)28)14-7-9-15(23)10-8-14/h4-11,17-18H,12H2,1-3H3.
What are the key properties of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86593283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).