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

C17H21F3N2O3 — CID 135305316

IUPAC(1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](C[C@H]1Oc1cccc(C(F)(F)F)n1)CN2C(=O)O
InChIInChI=1S/C17H21F3N2O3/c1-15(2,3)16-8-10(9-22(16)14(23)24)7-12(16)25-13-6-4-5-11(21-13)17(18,19)20/h4-6,10,12H,7-9H2,1-3H3,(H,23,24)/t10-,12+,16+/m0/s1
InChIKeyCRETYQTWVUTZOI-KANYHAFZSA-N
MW358.36 g/mol
LogP4.04
Rot. Bonds2

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

(1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 135305316) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID135305316
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name(1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](C[C@H]1Oc1cccc(C(F)(F)F)n1)CN2C(=O)O
InChIInChI=1S/C17H21F3N2O3/c1-15(2,3)16-8-10(9-22(16)14(23)24)7-12(16)25-13-6-4-5-11(21-13)17(18,19)20/h4-6,10,12H,7-9H2,1-3H3,(H,23,24)/t10-,12+,16+/m0/s1
InChIKeyCRETYQTWVUTZOI-KANYHAFZSA-N
XLogP4.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 135305316) is (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[C@@]12C[C@H](C[C@H]1Oc1cccc(C(F)(F)F)n1)CN2C(=O)O.
What is the InChIKey of (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CRETYQTWVUTZOI-KANYHAFZSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-15(2,3)16-8-10(9-22(16)14(23)24)7-12(16)25-13-6-4-5-11(21-13)17(18,19)20/h4-6,10,12H,7-9H2,1-3H3,(H,23,24)/t10-,12+,16+/m0/s1.
What are the key properties of (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-1-tert-butyl-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 135305316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).