tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C13H18F3NO4S — CID 166957689

IUPACtert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(OS(=O)C(F)(F)F)CC1CC2
InChIInChI=1S/C13H18F3NO4S/c1-12(2,3)20-11(18)17-8-4-5-9(17)7-10(6-8)21-22(19)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3
InChIKeyIOMVRXHNBDXCHR-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 166957689) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID166957689
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Nametert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(OS(=O)C(F)(F)F)CC1CC2
InChIInChI=1S/C13H18F3NO4S/c1-12(2,3)20-11(18)17-8-4-5-9(17)7-10(6-8)21-22(19)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3
InChIKeyIOMVRXHNBDXCHR-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 166957689) is tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(OS(=O)C(F)(F)F)CC1CC2.
What is the InChIKey of tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is IOMVRXHNBDXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c1-12(2,3)20-11(18)17-8-4-5-9(17)7-10(6-8)21-22(19)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethylsulfinyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 166957689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).