CAS 22766-68-3

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Also known as: 22766-68-3, Ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate, Ethyl 4-quinuclidinecarboxylate, 1-azabicyclo[2.2.2]octane-4-carboxylic acid, ethyl ester, Mfcd19686937, 1-azabicyclo[2.2.2]octane-4-carboxylic acid ethyl ester

Molecular Formula

C₁₀H₁₇NO₂

Molecular Weight

183.25 g/mol

InChI Key

MMXIVBVOFFBDEB-UHFFFAOYSA-N

1 2D Structure

CAS 22766-68-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

MMXIVBVOFFBDEB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C12CCN(CC1)CC2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 22766-68-3

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

3. Ethyl 4-quinuclidinecarboxylate

4. 1-azabicyclo[2.2.2]octane-4-carboxylic Acid, Ethyl Ester

5. Mfcd19686937

6. 1-azabicyclo[2.2.2]octane-4-carboxylic Acid Ethyl Ester

7. 4-quinuclidinecarboxylic Acid, Ethyl Ester

8. Ethylquinuclidine-4-carboxylate

9. 4-(ethoxycarbonyl)quinuclidine

10. Schembl3220818

11. Dtxsid20341487

12. Ethyl Quinucli-dine-4-carboxylate

13. Ethyl Quinuclidine-4-carboxylate #

14. Amy30051

15. Cs-m1578

16. Zinc32135163

17. Sb17914

18. Da-43160

19. Ds-17374

20. Sy033082

21. Quinuclidine-4-carboxylic Acid Ethyl Ester

22. Ft-0702092

23. F11935

24. A878449

25. 1-azabicyclo[2.2.2]octane-4-carboxylic Acid,ethyl Ester

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇NO₂
Molecular Weight	183.25 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	183.125928785 g/mol
Monoisotopic Mass	183.125928785 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	13
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	1