3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid

C22H23FN2O4 — CID 134280101

IUPAC3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN2O4/c23-17-6-4-15(5-7-17)20(24-18-3-1-2-16(12-18)21(26)27)22(28)29-19-13-25-10-8-14(19)9-11-25/h1-7,12,14,19-20,24H,8-11,13H2,(H,26,27)/t19-,20?/m0/s1
InChIKeyIXCUPVJEYQGTSE-XJDOXCRVSA-N
MW398.43 g/mol
LogP3.31
Rot. Bonds6

About 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid

3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid (PubChem CID 134280101) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
PubChem CID134280101
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN2O4/c23-17-6-4-15(5-7-17)20(24-18-3-1-2-16(12-18)21(26)27)22(28)29-19-13-25-10-8-14(19)9-11-25/h1-7,12,14,19-20,24H,8-11,13H2,(H,26,27)/t19-,20?/m0/s1
InChIKeyIXCUPVJEYQGTSE-XJDOXCRVSA-N
XLogP3.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid (CID 134280101) is 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid is O=C(O)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid?
The InChIKey is IXCUPVJEYQGTSE-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-17-6-4-15(5-7-17)20(24-18-3-1-2-16(12-18)21(26)27)22(28)29-19-13-25-10-8-14(19)9-11-25/h1-7,12,14,19-20,24H,8-11,13H2,(H,26,27)/t19-,20?/m0/s1.
What are the key properties of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid?
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid has a molecular weight of 398.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 134280101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).