2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid

C16H16F3NO4 — CID 57288336

IUPAC2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid
SMILESO=C(O)C(=O)OC1(c2cccc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)12-3-1-2-11(8-12)15(24-14(23)13(21)22)9-20-6-4-10(15)5-7-20/h1-3,8,10H,4-7,9H2,(H,21,22)
InChIKeyKZMIHZLWICOXIH-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.25
Rot. Bonds2

About 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid

2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid (PubChem CID 57288336) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid
PubChem CID57288336
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid
SMILESO=C(O)C(=O)OC1(c2cccc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)12-3-1-2-11(8-12)15(24-14(23)13(21)22)9-20-6-4-10(15)5-7-20/h1-3,8,10H,4-7,9H2,(H,21,22)
InChIKeyKZMIHZLWICOXIH-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797449
2-Benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797454
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-[[3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
CID 57284272
(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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid?
The IUPAC name of 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid (CID 57288336) is 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid?
The canonical SMILES for 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid is O=C(O)C(=O)OC1(c2cccc(C(F)(F)F)c2)CN2CCC1CC2.
What is the InChIKey of 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid?
The InChIKey is KZMIHZLWICOXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c17-16(18,19)12-3-1-2-11(8-12)15(24-14(23)13(21)22)9-20-6-4-10(15)5-7-20/h1-3,8,10H,4-7,9H2,(H,21,22).
What are the key properties of 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid?
2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid has a molecular weight of 343.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid is sourced from PubChem (CID 57288336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).