5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

C9H14N2O3 — CID 105451363

IUPAC5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCN1CC2(C(=O)O)CCC1C(=O)N2
InChIInChI=1S/C9H14N2O3/c1-2-11-5-9(8(13)14)4-3-6(11)7(12)10-9/h6H,2-5H2,1H3,(H,10,12)(H,13,14)
InChIKeyBAGWYKQXDTVEFN-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.58
Rot. Bonds2

About 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 105451363) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID105451363
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCN1CC2(C(=O)O)CCC1C(=O)N2
InChIInChI=1S/C9H14N2O3/c1-2-11-5-9(8(13)14)4-3-6(11)7(12)10-9/h6H,2-5H2,1H3,(H,10,12)(H,13,14)
InChIKeyBAGWYKQXDTVEFN-UHFFFAOYSA-N
XLogP-0.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 105451363) is 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is CCN1CC2(C(=O)O)CCC1C(=O)N2.
What is the InChIKey of 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is BAGWYKQXDTVEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-11-5-9(8(13)14)4-3-6(11)7(12)10-9/h6H,2-5H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 105451363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).