ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate

C16H22N2O3 — CID 117050606

IUPACethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC2Oc1ccc(N)cc1
InChIInChI=1S/C16H22N2O3/c1-2-20-16(19)18-10-11-3-6-13(18)9-15(11)21-14-7-4-12(17)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10,17H2,1H3
InChIKeyIOBMTMITGLZYIR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.66
Rot. Bonds3

About ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 117050606) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID117050606
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC2Oc1ccc(N)cc1
InChIInChI=1S/C16H22N2O3/c1-2-20-16(19)18-10-11-3-6-13(18)9-15(11)21-14-7-4-12(17)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10,17H2,1H3
InChIKeyIOBMTMITGLZYIR-UHFFFAOYSA-N
XLogP2.66
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline
CID 117050600
ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
[4-[(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]phenyl]methanamine
CID 117050624
4-[(6-cyclopropyl-6-azabicyclo[3.2.1]octan-2-yl)oxy]aniline
CID 117050921
ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 146627311
ethyl 5-azatricyclo[4.3.1.03,10]decane-5-carboxylate
CID 24978265
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 129379126
ethyl 4-(4-formylphenoxy)piperidine-1-carboxylate
CID 18980164
2-(4-aminophenoxy)-N-[(1R,3R)-3-methylcyclohexyl]acetamide
CID 28689734
4-(4-cyclopropyloxyphenyl)aniline
CID 114519885
ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 137360386

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 117050606) is ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)N1CC2CCC1CC2Oc1ccc(N)cc1.
What is the InChIKey of ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IOBMTMITGLZYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-20-16(19)18-10-11-3-6-13(18)9-15(11)21-14-7-4-12(17)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10,17H2,1H3.
What are the key properties of ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 117050606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).