methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

C16H22N2O3 — CID 60992560

IUPACmethyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccc(OC)cc2)CN2CCC1CC2
InChIInChI=1S/C16H22N2O3/c1-20-14-5-3-13(4-6-14)17-16(15(19)21-2)11-18-9-7-12(16)8-10-18/h3-6,12,17H,7-11H2,1-2H3
InChIKeyFTRICWBQBKMXCB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 60992560) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID60992560
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccc(OC)cc2)CN2CCC1CC2
InChIInChI=1S/C16H22N2O3/c1-20-14-5-3-13(4-6-14)17-16(15(19)21-2)11-18-9-7-12(16)8-10-18/h3-6,12,17H,7-11H2,1-2H3
InChIKeyFTRICWBQBKMXCB-UHFFFAOYSA-N
XLogP1.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
CID 19802625
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 54891722
(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride
CID 70344847
ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365437
(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 100784022
1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81302786
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
methyl 2,5-dimethyl-1-(4-methylanilino)cyclohexane-1-carboxylate
CID 64756171
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
CID 86754163
CID 86754163

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (CID 60992560) is methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is COC(=O)C1(Nc2ccc(OC)cc2)CN2CCC1CC2.
What is the InChIKey of methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is FTRICWBQBKMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-14-5-3-13(4-6-14)17-16(15(19)21-2)11-18-9-7-12(16)8-10-18/h3-6,12,17H,7-11H2,1-2H3.
What are the key properties of methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 60992560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).