tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C17H21F3N2O4S — CID 74341445

IUPACtert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O4S/c1-16(2,3)26-15(23)21-9-13-8-12(21)10-22(13)27(24,25)14-6-4-5-11(7-14)17(18,19)20/h4-7,12-13H,8-10H2,1-3H3
InChIKeyXFGQZZSAAGFFOW-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 74341445) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID74341445
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Nametert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O4S/c1-16(2,3)26-15(23)21-9-13-8-12(21)10-22(13)27(24,25)14-6-4-5-11(7-14)17(18,19)20/h4-7,12-13H,8-10H2,1-3H3
InChIKeyXFGQZZSAAGFFOW-UHFFFAOYSA-N
XLogP3.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 74341445) is tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XFGQZZSAAGFFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4S/c1-16(2,3)26-15(23)21-9-13-8-12(21)10-22(13)27(24,25)14-6-4-5-11(7-14)17(18,19)20/h4-7,12-13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(trifluoromethyl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 74341445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).