3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid

C20H22N2O4S — CID 134280005

IUPAC3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccs2)c1
InChIInChI=1S/C20H22N2O4S/c23-19(24)14-3-1-4-15(11-14)21-18(17-5-2-10-27-17)20(25)26-16-12-22-8-6-13(16)7-9-22/h1-5,10-11,13,16,18,21H,6-9,12H2,(H,23,24)/t16-,18?/m0/s1
InChIKeyUGFXCFRHQGAXTR-ATNAJCNCSA-N
MW386.47 g/mol
LogP3.24
Rot. Bonds6

About 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid

3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid (PubChem CID 134280005) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
PubChem CID134280005
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccs2)c1
InChIInChI=1S/C20H22N2O4S/c23-19(24)14-3-1-4-15(11-14)21-18(17-5-2-10-27-17)20(25)26-16-12-22-8-6-13(16)7-9-22/h1-5,10-11,13,16,18,21H,6-9,12H2,(H,23,24)/t16-,18?/m0/s1
InChIKeyUGFXCFRHQGAXTR-ATNAJCNCSA-N
XLogP3.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
CID 134280101
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
CID 70651732
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(2-fluorophenyl)acetate
CID 59401183
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-[3-(trifluoromethoxy)anilino]acetate
CID 59401212
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
CID 46840421
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-carbamoylthiophen-3-yl)amino]-2-phenylacetate
CID 54763973
1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate
CID 122488355
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid
CID 134280196

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid (CID 134280005) is 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid is O=C(O)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccs2)c1.
What is the InChIKey of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid?
The InChIKey is UGFXCFRHQGAXTR-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-19(24)14-3-1-4-15(11-14)21-18(17-5-2-10-27-17)20(25)26-16-12-22-8-6-13(16)7-9-22/h1-5,10-11,13,16,18,21H,6-9,12H2,(H,23,24)/t16-,18?/m0/s1.
What are the key properties of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid?
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid has a molecular weight of 386.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid is sourced from PubChem (CID 134280005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).