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

C8H13NO2 — CID 13050604

IUPAC2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1NC2CCC1CC2
InChIInChI=1S/C8H13NO2/c10-8(11)7-5-1-3-6(9-7)4-2-5/h5-7,9H,1-4H2,(H,10,11)
InChIKeyYDIUZWIFYIATRZ-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.60
Rot. Bonds1

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

2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 13050604) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID13050604
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1NC2CCC1CC2
InChIInChI=1S/C8H13NO2/c10-8(11)7-5-1-3-6(9-7)4-2-5/h5-7,9H,1-4H2,(H,10,11)
InChIKeyYDIUZWIFYIATRZ-UHFFFAOYSA-N
XLogP0.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 13050604) is 2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 2-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)C1NC2CCC1CC2.
What is the InChIKey of 2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is YDIUZWIFYIATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c10-8(11)7-5-1-3-6(9-7)4-2-5/h5-7,9H,1-4H2,(H,10,11).
What are the key properties of 2-azabicyclo[2.2.2]octane-3-carboxylic acid?
2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 155.20 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 13050604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).