2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C8H11NO3 — CID 105434018

IUPAC2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1C(=O)N2CCC1CC2
InChIInChI=1S/C8H11NO3/c10-7-6(8(11)12)5-1-3-9(7)4-2-5/h5-6H,1-4H2,(H,11,12)
InChIKeyCFXZLWALNWEHNS-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.06
Rot. Bonds1

About 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid

2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 105434018) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID105434018
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1C(=O)N2CCC1CC2
InChIInChI=1S/C8H11NO3/c10-7-6(8(11)12)5-1-3-9(7)4-2-5/h5-6H,1-4H2,(H,11,12)
InChIKeyCFXZLWALNWEHNS-UHFFFAOYSA-N
XLogP-0.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 105434018) is 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)C1C(=O)N2CCC1CC2.
What is the InChIKey of 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is CFXZLWALNWEHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-6(8(11)12)5-1-3-9(7)4-2-5/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 105434018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).