methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate

C23H24F2N2O4 — CID 86720708

IUPACmethyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C23H24F2N2O4/c1-30-22(28)17-10-15(11-18(24)12-17)13-27(20-5-3-2-4-19(20)25)23(29)31-21-14-26-8-6-16(21)7-9-26/h2-5,10-12,16,21H,6-9,13-14H2,1H3/t21-/m0/s1
InChIKeyVWXSVBVQLBUHRB-NRFANRHFSA-N
MW430.45 g/mol
LogP3.99
Rot. Bonds5

About methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate

methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate (PubChem CID 86720708) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate
PubChem CID86720708
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Namemethyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C23H24F2N2O4/c1-30-22(28)17-10-15(11-18(24)12-17)13-27(20-5-3-2-4-19(20)25)23(29)31-21-14-26-8-6-16(21)7-9-26/h2-5,10-12,16,21H,6-9,13-14H2,1H3/t21-/m0/s1
InChIKeyVWXSVBVQLBUHRB-NRFANRHFSA-N
XLogP3.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate (CID 86720708) is methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1.
What is the InChIKey of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate?
The InChIKey is VWXSVBVQLBUHRB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-30-22(28)17-10-15(11-18(24)12-17)13-27(20-5-3-2-4-19(20)25)23(29)31-21-14-26-8-6-16(21)7-9-26/h2-5,10-12,16,21H,6-9,13-14H2,1H3/t21-/m0/s1.
What are the key properties of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate?
methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate has a molecular weight of 430.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-fluorobenzoate is sourced from PubChem (CID 86720708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).