MolPort-001-011-880

Synopsis, Chemistry

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Also known as: 6238-34-2, 1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride, 1-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride, Schembl5105833, Schembl15329139, Dtxsid00506436

Molecular Formula

C₈H₁₄ClNO₂

Molecular Weight

191.65 g/mol

InChI Key

LXHNHXQYRPDFPN-UHFFFAOYSA-N

1 2D Structure

MolPort-001-011-880

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride

2.1.2 InChI

InChI=1S/C8H13NO2.ClH/c10-8(11)7-5-9-3-1-6(7)2-4-9;/h6-7H,1-5H2,(H,10,11);1H

2.1.3 InChI Key

LXHNHXQYRPDFPN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN2CCC1C(C2)C(=O)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6238-34-2

2. 1-azabicyclo[2.2.2]octane-3-carboxylic Acid;hydrochloride

3. 1-azabicyclo[2.2.2]octane-3-carboxylic Acid Hydrochloride

4. Schembl5105833

5. Schembl15329139

6. Dtxsid00506436

7. Mfcd00509584

8. Akos000425104

9. Akos016844365

10. Ab92116

11. Quinuclidine-3-carboxylicacidhydrochloride

12. 3-quinuclidinecarboxylic Acid Hydrochloride

13. Db-083275

14. Cs-0454406

15. Ft-0711491

16. E80335

17. A917526

18. 1-azabicyclo[2.2.2]octane-3-carboxylic Acid--hydrogen Chloride (1/1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄ClNO₂
Molecular Weight	191.65 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	191.0713064 g/mol
Monoisotopic Mass	191.0713064 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	173
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2