ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate

C11H18NO3+ — CID 22601514

IUPACethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)[N+]1(C)C2CCC1CC(=O)C2
InChIInChI=1S/C11H18NO3/c1-3-15-11(14)12(2)8-4-5-9(12)7-10(13)6-8/h8-9H,3-7H2,1-2H3/q+1
InChIKeyUQDCLDIYZMVVTG-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.48
Rot. Bonds1

About ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate

ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 22601514) has the molecular formula C11H18NO3+ and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
PubChem CID22601514
Molecular FormulaC11H18NO3+
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Nameethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)[N+]1(C)C2CCC1CC(=O)C2
InChIInChI=1S/C11H18NO3/c1-3-15-11(14)12(2)8-4-5-9(12)7-10(13)6-8/h8-9H,3-7H2,1-2H3/q+1
InChIKeyUQDCLDIYZMVVTG-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-Butyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 2794767
Ethyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 401882
8-(2-Methoxyethyl)-8-azabicyclo(3.2.1)octan-3-one
CID 18919602
Tert-butyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112758291
ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11085185
2-Fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 90892508
1-Fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 91802958
8-Acetyl-8-azabicyclo[3.2.1]octan-3-one
CID 12076772
Methyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 21487037
(1R)-tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 122235863
Ethyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 5249619
(1,1,1-Trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70983484

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate (CID 22601514) is ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)[N+]1(C)C2CCC1CC(=O)C2.
What is the InChIKey of ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UQDCLDIYZMVVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO3/c1-3-15-11(14)12(2)8-4-5-9(12)7-10(13)6-8/h8-9H,3-7H2,1-2H3/q+1.
What are the key properties of ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 22601514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).