methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate

C23H25FN2O4 — CID 90188136

IUPACmethyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)OC2CN3CCC2CC3)c2ccc(F)cc2)c1
InChIInChI=1S/C23H25FN2O4/c1-29-22(27)18-4-2-3-16(13-18)14-26(20-7-5-19(24)6-8-20)23(28)30-21-15-25-11-9-17(21)10-12-25/h2-8,13,17,21H,9-12,14-15H2,1H3
InChIKeyPGKPJRPNFOOEBD-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.85
Rot. Bonds5

About methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate

methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate (PubChem CID 90188136) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate
PubChem CID90188136
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namemethyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)OC2CN3CCC2CC3)c2ccc(F)cc2)c1
InChIInChI=1S/C23H25FN2O4/c1-29-22(27)18-4-2-3-16(13-18)14-26(20-7-5-19(24)6-8-20)23(28)30-21-15-25-11-9-17(21)10-12-25/h2-8,13,17,21H,9-12,14-15H2,1H3
InChIKeyPGKPJRPNFOOEBD-UHFFFAOYSA-N
XLogP3.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate?
The IUPAC name of methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate (CID 90188136) is methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate?
The canonical SMILES for methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate is COC(=O)c1cccc(CN(C(=O)OC2CN3CCC2CC3)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate?
The InChIKey is PGKPJRPNFOOEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-29-22(27)18-4-2-3-16(13-18)14-26(20-7-5-19(24)6-8-20)23(28)30-21-15-25-11-9-17(21)10-12-25/h2-8,13,17,21H,9-12,14-15H2,1H3.
What are the key properties of methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate?
methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate has a molecular weight of 412.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate is sourced from PubChem (CID 90188136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).