tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C17H20F3N3O2 — CID 171970412

IUPACtert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(C(F)(F)F)nc3)CC1CC2
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)25-15(24)23-12-4-5-13(23)7-10(6-12)11-8-21-14(22-9-11)17(18,19)20/h6,8-9,12-13H,4-5,7H2,1-3H3
InChIKeyCXYAGZIRXMCNHB-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.05
Rot. Bonds1

About tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171970412) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171970412
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Nametert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(C(F)(F)F)nc3)CC1CC2
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)25-15(24)23-12-4-5-13(23)7-10(6-12)11-8-21-14(22-9-11)17(18,19)20/h6,8-9,12-13H,4-5,7H2,1-3H3
InChIKeyCXYAGZIRXMCNHB-UHFFFAOYSA-N
XLogP4.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171970412) is tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cnc(C(F)(F)F)nc3)CC1CC2.
What is the InChIKey of tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CXYAGZIRXMCNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-16(2,3)25-15(24)23-12-4-5-13(23)7-10(6-12)11-8-21-14(22-9-11)17(18,19)20/h6,8-9,12-13H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171970412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).