3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid

C7H9NO4 — CID 118192908

IUPAC3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid
SMILESO=C1OC2CCC1N(C(=O)O)C2
InChIInChI=1S/C7H9NO4/c9-6-5-2-1-4(12-6)3-8(5)7(10)11/h4-5H,1-3H2,(H,10,11)
InChIKeyDYNKIUKIYYIQLT-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.05
Rot. Bonds

About 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid

3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid (PubChem CID 118192908) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid
PubChem CID118192908
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid
SMILESO=C1OC2CCC1N(C(=O)O)C2
InChIInChI=1S/C7H9NO4/c9-6-5-2-1-4(12-6)3-8(5)7(10)11/h4-5H,1-3H2,(H,10,11)
InChIKeyDYNKIUKIYYIQLT-UHFFFAOYSA-N
XLogP0.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid?
The IUPAC name of 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid (CID 118192908) is 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid is O=C1OC2CCC1N(C(=O)O)C2.
What is the InChIKey of 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid?
The InChIKey is DYNKIUKIYYIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c9-6-5-2-1-4(12-6)3-8(5)7(10)11/h4-5H,1-3H2,(H,10,11).
What are the key properties of 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid?
3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylic acid is sourced from PubChem (CID 118192908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).