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

C23H25FN2O4 — CID 90188590

IUPAC3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid
SMILESCc1c(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)cccc1C(=O)O
InChIInChI=1S/C23H25FN2O4/c1-15-17(3-2-4-20(15)22(27)28)13-26(19-7-5-18(24)6-8-19)23(29)30-21-14-25-11-9-16(21)10-12-25/h2-8,16,21H,9-14H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyHIZGQESZOIWBOM-NRFANRHFSA-N
MW412.46 g/mol
LogP4.07
Rot. Bonds5

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

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid (PubChem CID 90188590) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid
PubChem CID90188590
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid
SMILESCc1c(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)cccc1C(=O)O
InChIInChI=1S/C23H25FN2O4/c1-15-17(3-2-4-20(15)22(27)28)13-26(19-7-5-18(24)6-8-19)23(29)30-21-14-25-11-9-16(21)10-12-25/h2-8,16,21H,9-14H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyHIZGQESZOIWBOM-NRFANRHFSA-N
XLogP4.07
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.07
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]-4-fluoroanilino]methyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid (CID 90188590) is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid is Cc1c(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2)cccc1C(=O)O.
What is the InChIKey of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid?
The InChIKey is HIZGQESZOIWBOM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15-17(3-2-4-20(15)22(27)28)13-26(19-7-5-18(24)6-8-19)23(29)30-21-14-25-11-9-16(21)10-12-25/h2-8,16,21H,9-14H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid?
3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid has a molecular weight of 412.46 g/mol, XLogP of 4.07, 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]-4-fluoroanilino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90188590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).