tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C17H21F3N2O3 — CID 135305317

IUPACtert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1[C@H](Oc1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(23)22-9-10-7-11(22)12(8-10)24-14-6-4-5-13(21-14)17(18,19)20/h4-6,10-12H,7-9H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyDAJVFQJSGCHMGD-IJLUTSLNSA-N
MW358.36 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 135305317) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID135305317
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Nametert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1[C@H](Oc1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(23)22-9-10-7-11(22)12(8-10)24-14-6-4-5-13(21-14)17(18,19)20/h4-6,10-12H,7-9H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyDAJVFQJSGCHMGD-IJLUTSLNSA-N
XLogP3.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 135305317) is tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1[C@H](Oc1cccc(C(F)(F)F)n1)C2.
What is the InChIKey of tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DAJVFQJSGCHMGD-IJLUTSLNSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(23)22-9-10-7-11(22)12(8-10)24-14-6-4-5-13(21-14)17(18,19)20/h4-6,10-12H,7-9H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,6R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 135305317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).