methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate

C23H24F2N2O4 — CID 90193361

IUPACmethyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H24F2N2O4/c1-30-22(28)17-4-2-15(3-5-17)13-27(20-7-6-18(24)12-19(20)25)23(29)31-21-14-26-10-8-16(21)9-11-26/h2-7,12,16,21H,8-11,13-14H2,1H3/t21-/m0/s1
InChIKeyDHSIIGMLSAWIAN-NRFANRHFSA-N
MW430.45 g/mol
LogP3.99
Rot. Bonds5

About methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate

methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate (PubChem CID 90193361) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
PubChem CID90193361
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Namemethyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H24F2N2O4/c1-30-22(28)17-4-2-15(3-5-17)13-27(20-7-6-18(24)12-19(20)25)23(29)31-21-14-26-10-8-16(21)9-11-26/h2-7,12,16,21H,8-11,13-14H2,1H3/t21-/m0/s1
InChIKeyDHSIIGMLSAWIAN-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 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate with MolForge

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Related Compounds

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
CID 134247100
methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 163475357
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
CID 141254188
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
CID 134246974
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 42629012
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate
CID 75203966
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
CID 162340718
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-methoxyanilino]methyl]benzoate
CID 75203712
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90203262
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
CID 134257572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate (CID 90193361) is methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
The InChIKey is DHSIIGMLSAWIAN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-30-22(28)17-4-2-15(3-5-17)13-27(20-7-6-18(24)12-19(20)25)23(29)31-21-14-26-10-8-16(21)9-11-26/h2-7,12,16,21H,8-11,13-14H2,1H3/t21-/m0/s1.
What are the key properties of methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate 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 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate is sourced from PubChem (CID 90193361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).