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

C16H20F3N3O3 — CID 118876503

IUPACtert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(23)22-8-9-4-10(22)11(5-9)24-13-7-20-12(6-21-13)16(17,18)19/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyOIIUYCUABSVCLQ-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.27
Rot. Bonds2

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

tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118876503) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID118876503
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(23)22-8-9-4-10(22)11(5-9)24-13-7-20-12(6-21-13)16(17,18)19/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyOIIUYCUABSVCLQ-UHFFFAOYSA-N
XLogP3.27
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 118876503) is tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OIIUYCUABSVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(23)22-8-9-4-10(22)11(5-9)24-13-7-20-12(6-21-13)16(17,18)19/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118876503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).