ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

C10H15NO3 — CID 566038

IUPACethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1CC2CCN1CC2=O
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)8-5-7-3-4-11(8)6-9(7)12/h7-8H,2-6H2,1H3
InChIKeyVUSQAOWTWXHDRE-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.21
Rot. Bonds2

About ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 566038) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID566038
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1CC2CCN1CC2=O
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)8-5-7-3-4-11(8)6-9(7)12/h7-8H,2-6H2,1H3
InChIKeyVUSQAOWTWXHDRE-UHFFFAOYSA-N
XLogP0.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-oxoquinuclidine-2-carboxylate
CID 417650
Quinuclidinium, 2-(ethoxycarbonyl)-1-methyl-, iodide
CID 112497
2-Quinuclidinecarboxylic acid, 2-(diethylamino)ethyl ester
CID 113778
Ethyl quinuclidine-2-carboxylate
CID 12462392
Quinuclidinium, 2-carboxy-1-methyl-, iodide, ester with (2-hydroxy-1-methylethyl)trimethylammonium iodide
CID 85863
Quinuclidinium, 2-carboxy-1-methyl-, iodide, ester with (2-hydroxyethyl)trimethylammonium iodide
CID 85884
Quinuclidinium, 2-carboxy-1-methyl-, iodide, ester with (2-hydroxy-2-methylethyl)trimethylammonium iodide
CID 85886
Quinuclidinium, 2-carboxy-1-methyl-5-oxo-, iodide, ester with diethyl(2-hydroxyethyl)methylammonium iodide
CID 113791
Methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 538567
1-Azabicyclo[2.2.2]octane-2-carboxylic acid, 3-oxo-, ethyl ester, hydrochloride (1:1)
CID 2831735
5-Oxoquinuclidine-2-carboxylic acid
CID 67713644
Ethyl 4-fluoro-3-oxoquinuclidine-2-carboxylate
CID 164901779

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 566038) is ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1CC2CCN1CC2=O.
What is the InChIKey of ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is VUSQAOWTWXHDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-10(13)8-5-7-3-4-11(8)6-9(7)12/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 566038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).