ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

C17H24N2O2 — CID 60994503

IUPACethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(C)c2)CN2CCC1CC2
InChIInChI=1S/C17H24N2O2/c1-3-21-16(20)17(12-19-9-7-14(17)8-10-19)18-15-6-4-5-13(2)11-15/h4-6,11,14,18H,3,7-10,12H2,1-2H3
InChIKeyUFMYGJMCGMXAHU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.43
Rot. Bonds4

About ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 60994503) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID60994503
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(C)c2)CN2CCC1CC2
InChIInChI=1S/C17H24N2O2/c1-3-21-16(20)17(12-19-9-7-14(17)8-10-19)18-15-6-4-5-13(2)11-15/h4-6,11,14,18H,3,7-10,12H2,1-2H3
InChIKeyUFMYGJMCGMXAHU-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992355
ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64754340
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 54891722
ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365437
ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
CID 64755369
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
ethyl 3-ethyl-4-(3-fluoroanilino)piperidine-4-carboxylate
CID 114509111
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
ethyl 4-[[2-(3-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003606
methyl 1-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 62975666

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (CID 60994503) is ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)C1(Nc2cccc(C)c2)CN2CCC1CC2.
What is the InChIKey of ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is UFMYGJMCGMXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-21-16(20)17(12-19-9-7-14(17)8-10-19)18-15-6-4-5-13(2)11-15/h4-6,11,14,18H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 60994503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).