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

C8H11NO3 — CID 18388614

IUPAC5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1CC2CCC1CN2C(=O)O
InChIInChI=1S/C8H11NO3/c10-7-3-6-2-1-5(7)4-9(6)8(11)12/h5-6H,1-4H2,(H,11,12)
InChIKeyMSPANDAKWYPNRY-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.72
Rot. Bonds

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

5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 18388614) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID18388614
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1CC2CCC1CN2C(=O)O
InChIInChI=1S/C8H11NO3/c10-7-3-6-2-1-5(7)4-9(6)8(11)12/h5-6H,1-4H2,(H,11,12)
InChIKeyMSPANDAKWYPNRY-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 18388614) is 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid is O=C1CC2CCC1CN2C(=O)O.
What is the InChIKey of 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MSPANDAKWYPNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-3-6-2-1-5(7)4-9(6)8(11)12/h5-6H,1-4H2,(H,11,12).
What are the key properties of 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 18388614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).