ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate

C10H19N2O2+ — CID 11630517

IUPACethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
SMILESCCOC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H19N2O2/c1-2-14-10(13)9-12-6-3-11(4-7-12)5-8-12/h2-9H2,1H3/q+1
InChIKeyKSRRCKIVALHEJP-UHFFFAOYSA-N
MW199.27 g/mol
LogP-0.30
Rot. Bonds3

About ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate

ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate (PubChem CID 11630517) has the molecular formula C10H19N2O2+ and a molecular weight of 199.27 g/mol. Its IUPAC name is ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
PubChem CID11630517
Molecular FormulaC10H19N2O2+
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Nameethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
SMILESCCOC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H19N2O2/c1-2-14-10(13)9-12-6-3-11(4-7-12)5-8-12/h2-9H2,1H3/q+1
InChIKeyKSRRCKIVALHEJP-UHFFFAOYSA-N
XLogP-0.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Piperazineacetic acid, 4-methyl-, ethyl ester
CID 206939
Ethyl 1,4-diazabicyclo(2.2.2)octane-2-carboxylate
CID 11008602
1,4-Piperazinediacetic acid, diethyl ester
CID 142460
Ethyl 4-ethyl-1-piperazineacetate
CID 22199027
(1,4-Diazabicyclo[2.2.2]octan-2-yl)methyl acetate
CID 23272307
1,4-Diazoniabicyclo-[2.2.2]octane-1,4-diacetate
CID 15848050
1-Carboethoxymethyl-1-azonia-4-aza-bicyclo[2.2.2]octane chloride
CID 154926136
2-(4-Methylmorpholin-4-ium-4-yl)ethyl 2-(4-methylmorpholin-4-ium-4-yl)acetate
CID 3053868
Ethyl 2-(4-(2-methoxyethyl)piperazin-1-yl)acetate
CID 1822540
Ethyl 2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)acetate
CID 11655767
4-(2-Ethoxy-2-oxoethyl)-1,1-dimethylpiperazinium iodide
CID 11659901
Ethyl 2-(4,4-dimethylpiperazin-4-ium-1-yl)acetate
CID 11659902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The IUPAC name of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate (CID 11630517) is ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate is CCOC(=O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The InChIKey is KSRRCKIVALHEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O2/c1-2-14-10(13)9-12-6-3-11(4-7-12)5-8-12/h2-9H2,1H3/q+1.
What are the key properties of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate has a molecular weight of 199.27 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate is sourced from PubChem (CID 11630517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).