2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

C17H15F6NO4 — CID 57284272

IUPAC2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C17H15F6NO4/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15(28-14(27)13(25)26)8-24-3-1-9(15)2-4-24/h5-7,9H,1-4,8H2,(H,25,26)
InChIKeyLVRSCFYXGCRNLJ-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.27
Rot. Bonds2

About 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (PubChem CID 57284272) has the molecular formula C17H15F6NO4 and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
PubChem CID57284272
Molecular FormulaC17H15F6NO4
Molecular Weight411.30 g/mol
Exact Mass411.09
IUPAC Name2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C17H15F6NO4/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15(28-14(27)13(25)26)8-24-3-1-9(15)2-4-24/h5-7,9H,1-4,8H2,(H,25,26)
InChIKeyLVRSCFYXGCRNLJ-UHFFFAOYSA-N
XLogP3.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine
CID 157050111
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19098235
2-Benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797463
2-Benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797467
3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
CID 19802613
Oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 19802626
2-Oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid
CID 57288336
(2R,3R)-2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695235
2-Benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695236
(2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67696189
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid;hydrate
CID 88295028
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-(1,2-diphenylethyl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 88295058

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (CID 57284272) is 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is O=C(O)C(=O)OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2.
What is the InChIKey of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The InChIKey is LVRSCFYXGCRNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO4/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15(28-14(27)13(25)26)8-24-3-1-9(15)2-4-24/h5-7,9H,1-4,8H2,(H,25,26).
What are the key properties of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid has a molecular weight of 411.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 57284272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).