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

C17H22F3N3O3 — CID 118939893

IUPACtert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(Oc3cnc(C(F)(F)F)cn3)C(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
InChIKeySXFXGYXUOKKNFF-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.66
Rot. Bonds2

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

tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118939893) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID118939893
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(Oc3cnc(C(F)(F)F)cn3)C(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
InChIKeySXFXGYXUOKKNFF-UHFFFAOYSA-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

Analyze tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 90416346
[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 126762666
(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
CID 118939899
[(1S,3S,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939618
[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
CID 118939636
tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane
CID 170977473
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939827
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939758
[3-methyl-6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 118940608
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939524
[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone
CID 126762406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 118939893) is tert-butyl 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 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(Oc3cnc(C(F)(F)F)cn3)C(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SXFXGYXUOKKNFF-UHFFFAOYSA-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.
What are the key properties of tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 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 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118939893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).