3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid

C22H23FN2O4 — CID 86720276

IUPAC3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C22H23FN2O4/c23-18-6-1-2-7-19(18)25(13-15-4-3-5-17(12-15)21(26)27)22(28)29-20-14-24-10-8-16(20)9-11-24/h1-7,12,16,20H,8-11,13-14H2,(H,26,27)/t20-/m0/s1
InChIKeyREOUAFQCWITRRT-FQEVSTJZSA-N
MW398.43 g/mol
LogP3.76
Rot. Bonds5

About 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid (PubChem CID 86720276) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid
PubChem CID86720276
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C22H23FN2O4/c23-18-6-1-2-7-19(18)25(13-15-4-3-5-17(12-15)21(26)27)22(28)29-20-14-24-10-8-16(20)9-11-24/h1-7,12,16,20H,8-11,13-14H2,(H,26,27)/t20-/m0/s1
InChIKeyREOUAFQCWITRRT-FQEVSTJZSA-N
XLogP3.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid?
The IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid (CID 86720276) is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid?
The canonical SMILES for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid is O=C(O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1.
What is the InChIKey of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid?
The InChIKey is REOUAFQCWITRRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-18-6-1-2-7-19(18)25(13-15-4-3-5-17(12-15)21(26)27)22(28)29-20-14-24-10-8-16(20)9-11-24/h1-7,12,16,20H,8-11,13-14H2,(H,26,27)/t20-/m0/s1.
What are the key properties of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid?
3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid has a molecular weight of 398.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoic acid is sourced from PubChem (CID 86720276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).