tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C17H22F3N3O3 — CID 118939895

IUPACtert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H]1[C@H]2C[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3N3O3/c1-9-10-5-11(23(9)15(24)26-16(2,3)4)12(6-10)25-14-8-21-13(7-22-14)17(18,19)20/h7-12H,5-6H2,1-4H3/t9-,10-,11+,12-/m1/s1
InChIKeySXFXGYXUOKKNFF-WISYIIOYSA-N
MW373.38 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118939895) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID118939895
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H]1[C@H]2C[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3N3O3/c1-9-10-5-11(23(9)15(24)26-16(2,3)4)12(6-10)25-14-8-21-13(7-22-14)17(18,19)20/h7-12H,5-6H2,1-4H3/t9-,10-,11+,12-/m1/s1
InChIKeySXFXGYXUOKKNFF-WISYIIOYSA-N
XLogP3.66
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 118939895) is tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is C[C@@H]1[C@H]2C[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SXFXGYXUOKKNFF-WISYIIOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-9-10-5-11(23(9)15(24)26-16(2,3)4)12(6-10)25-14-8-21-13(7-22-14)17(18,19)20/h7-12H,5-6H2,1-4H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118939895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).