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

C10H19ClN2O2 — CID 154926136

IUPACethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
SMILESCCOC(=O)C[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C10H19N2O2.ClH/c1-2-14-10(13)9-12-6-3-11(4-7-12)5-8-12;/h2-9H2,1H3;1H/q+1;/p-1
InChIKeyAEGVUOGBMSLMLS-UHFFFAOYSA-M
MW234.73 g/mol
LogP-3.30
Rot. Bonds3

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

ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride (PubChem CID 154926136) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride.

Molecular Properties

Compound Nameethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
PubChem CID154926136
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Nameethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
SMILESCCOC(=O)C[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C10H19N2O2.ClH/c1-2-14-10(13)9-12-6-3-11(4-7-12)5-8-12;/h2-9H2,1H3;1H/q+1;/p-1
InChIKeyAEGVUOGBMSLMLS-UHFFFAOYSA-M
XLogP-3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 5-3.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
The IUPAC name of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride (CID 154926136) is ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride.
What is the SMILES notation for ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
The canonical SMILES for ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride is CCOC(=O)C[N+]12CCN(CC1)CC2.[Cl-].
What is the InChIKey of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
The InChIKey is AEGVUOGBMSLMLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2O2.ClH/c1-2-14-10(13)9-12-6-3-11(4-7-12)5-8-12;/h2-9H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
ethyl 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride has a molecular weight of 234.73 g/mol, XLogP of -3.30, 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 chloride is sourced from PubChem (CID 154926136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).