CAS 22766-67-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C10H17NO2.ClH/c1-2-13-9(12)10-3-6-11(7-4-10)8-5-10;/h2-8H2,1H3;1H

2.1.3 InChI Key

LDGRWAASJLSZMG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C12CCN(CC1)CC2.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 22766-67-2

2. Ethyl Quinuclidine-4-carboxylate Hcl

3. Ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride

4. Ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate Hydrochloride

5. Amy30052

6. Cs-d0516

7. Xaa76667

8. Mfcd28978325

9. Ac-30868

10. Ds-12384

11. Ethylquinuclidine-4-carboxylatehydrochloride

12. F11936

13. A925058

2.3 Create Date

2015-09-01

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₈ClNO₂
Molecular Weight	219.71 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	219.1026065 g/mol
Monoisotopic Mass	219.1026065 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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