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

C7H12N2O2 — CID 84650373

IUPAC2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CN1)NC2
InChIInChI=1S/C7H12N2O2/c10-6(11)7-2-1-5(3-9-7)8-4-7/h5,8-9H,1-4H2,(H,10,11)
InChIKeyKOEFHKGLOSSXTB-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.83
Rot. Bonds1

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

2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 84650373) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID84650373
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CN1)NC2
InChIInChI=1S/C7H12N2O2/c10-6(11)7-2-1-5(3-9-7)8-4-7/h5,8-9H,1-4H2,(H,10,11)
InChIKeyKOEFHKGLOSSXTB-UHFFFAOYSA-N
XLogP-0.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 84650373) is 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(CN1)NC2.
What is the InChIKey of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is KOEFHKGLOSSXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c10-6(11)7-2-1-5(3-9-7)8-4-7/h5,8-9H,1-4H2,(H,10,11).
What are the key properties of 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of -0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 84650373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).