(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride

C8H14ClNO2 — CID 43810834

IUPAC(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1NC2CCC1CC2
InChIInChI=1S/C8H13NO2.ClH/c10-8(11)7-5-1-3-6(9-7)4-2-5;/h5-7,9H,1-4H2,(H,10,11);1H/t5?,6?,7-;/m0./s1
InChIKeyGQPIJTUUPUBGSL-ZWRPGQTPSA-N
MW191.66 g/mol
LogP1.02
Rot. Bonds1

About (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride

(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride (PubChem CID 43810834) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
PubChem CID43810834
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1NC2CCC1CC2
InChIInChI=1S/C8H13NO2.ClH/c10-8(11)7-5-1-3-6(9-7)4-2-5;/h5-7,9H,1-4H2,(H,10,11);1H/t5?,6?,7-;/m0./s1
InChIKeyGQPIJTUUPUBGSL-ZWRPGQTPSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride (CID 43810834) is (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1NC2CCC1CC2.
What is the InChIKey of (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
The InChIKey is GQPIJTUUPUBGSL-ZWRPGQTPSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c10-8(11)7-5-1-3-6(9-7)4-2-5;/h5-7,9H,1-4H2,(H,10,11);1H/t5?,6?,7-;/m0./s1.
What are the key properties of (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 43810834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).