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

C22H22F2N2O4 — CID 134246974

IUPAC4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1F
InChIInChI=1S/C22H22F2N2O4/c23-17-3-1-2-4-19(17)26(12-14-5-6-16(21(27)28)18(24)11-14)22(29)30-20-13-25-9-7-15(20)8-10-25/h1-6,11,15,20H,7-10,12-13H2,(H,27,28)/t20-/m0/s1
InChIKeyUFWREVLEVNGGEZ-FQEVSTJZSA-N
MW416.42 g/mol
LogP3.90
Rot. Bonds5

About 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid (PubChem CID 134246974) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
PubChem CID134246974
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1F
InChIInChI=1S/C22H22F2N2O4/c23-17-3-1-2-4-19(17)26(12-14-5-6-16(21(27)28)18(24)11-14)22(29)30-20-13-25-9-7-15(20)8-10-25/h1-6,11,15,20H,7-10,12-13H2,(H,27,28)/t20-/m0/s1
InChIKeyUFWREVLEVNGGEZ-FQEVSTJZSA-N
XLogP3.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid (CID 134246974) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1F.
What is the InChIKey of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid?
The InChIKey is UFWREVLEVNGGEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c23-17-3-1-2-4-19(17)26(12-14-5-6-16(21(27)28)18(24)11-14)22(29)30-20-13-25-9-7-15(20)8-10-25/h1-6,11,15,20H,7-10,12-13H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid?
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid has a molecular weight of 416.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 134246974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).