methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate

C23H25ClN2O4 — CID 90193352

IUPACmethyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H25ClN2O4/c1-29-22(27)18-5-2-4-16(12-18)14-26(20-7-3-6-19(24)13-20)23(28)30-21-15-25-10-8-17(21)9-11-25/h2-7,12-13,17,21H,8-11,14-15H2,1H3/t21-/m0/s1
InChIKeyBKSGHFSTQCNBJP-NRFANRHFSA-N
MW428.92 g/mol
LogP4.36
Rot. Bonds5

About methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate

methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate (PubChem CID 90193352) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
PubChem CID90193352
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Namemethyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H25ClN2O4/c1-29-22(27)18-5-2-4-16(12-18)14-26(20-7-3-6-19(24)13-20)23(28)30-21-15-25-10-8-17(21)9-11-25/h2-7,12-13,17,21H,8-11,14-15H2,1H3/t21-/m0/s1
InChIKeyBKSGHFSTQCNBJP-NRFANRHFSA-N
XLogP4.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
CID 147878161
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
CID 10179406
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
CID 141254188
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193412
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 42629012
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(methanesulfonamido)anilino]methyl]benzoate
CID 90188074
[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate
CID 144638693
methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 90193361
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
CID 141471802
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]benzoate
CID 74538662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate?
The IUPAC name of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate (CID 90193352) is methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate?
The canonical SMILES for methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate is COC(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(Cl)c2)c1.
What is the InChIKey of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate?
The InChIKey is BKSGHFSTQCNBJP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-29-22(27)18-5-2-4-16(12-18)14-26(20-7-3-6-19(24)13-20)23(28)30-21-15-25-10-8-17(21)9-11-25/h2-7,12-13,17,21H,8-11,14-15H2,1H3/t21-/m0/s1.
What are the key properties of methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate?
methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate has a molecular weight of 428.92 g/mol, XLogP of 4.36, 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]-3-chloroanilino]methyl]benzoate is sourced from PubChem (CID 90193352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).