sodium 1-azabicyclo[2.2.2]octane-2-carboxylate

C8H12NNaO2 — CID 156775210

IUPACsodium 1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESO=C([O-])C1CC2CCN1CC2.[Na+]
InChIInChI=1S/C8H13NO2.Na/c10-8(11)7-5-6-1-3-9(7)4-2-6;/h6-7H,1-5H2,(H,10,11);/q;+1/p-1
InChIKeyDMDSFHMAEIMCMR-UHFFFAOYSA-M
MW177.18 g/mol
LogP-3.78
Rot. Bonds1

About sodium 1-azabicyclo[2.2.2]octane-2-carboxylate

sodium 1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 156775210) has the molecular formula C8H12NNaO2 and a molecular weight of 177.18 g/mol. Its IUPAC name is sodium 1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namesodium 1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID156775210
Molecular FormulaC8H12NNaO2
Molecular Weight177.18 g/mol
Exact Mass177.08
IUPAC Namesodium 1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESO=C([O-])C1CC2CCN1CC2.[Na+]
InChIInChI=1S/C8H13NO2.Na/c10-8(11)7-5-6-1-3-9(7)4-2-6;/h6-7H,1-5H2,(H,10,11);/q;+1/p-1
InChIKeyDMDSFHMAEIMCMR-UHFFFAOYSA-M
XLogP-3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-3.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of sodium 1-azabicyclo[2.2.2]octane-2-carboxylate (CID 156775210) is sodium 1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for sodium 1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for sodium 1-azabicyclo[2.2.2]octane-2-carboxylate is O=C([O-])C1CC2CCN1CC2.[Na+].
What is the InChIKey of sodium 1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DMDSFHMAEIMCMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO2.Na/c10-8(11)7-5-6-1-3-9(7)4-2-6;/h6-7H,1-5H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 1-azabicyclo[2.2.2]octane-2-carboxylate?
sodium 1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 177.18 g/mol, XLogP of -3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 156775210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).