CAS 6238–33–1

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Also known as: 6238-33-1, Ethyl 3-quinuclidinecarboxylate, Ethyl 1-azabicyclo[2.2.2]octane-3-carboxylate, 3-ethoxycarbonylquinuclidine, Ethyl3-quinuclidinecarboxylate, 1-azabicyclo[2.2.2]octane-3-carboxylic acid, ethyl ester

Molecular Formula

C₁₀H₁₇NO₂

Molecular Weight

183.25 g/mol

InChI Key

ZNYZKXCVJJQSEU-UHFFFAOYSA-N

1 2D Structure

CAS 6238-33-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 1-azabicyclo[2.2.2]octane-3-carboxylate

2.1.2 InChI

InChI=1S/C10H17NO2/c1-2-13-10(12)9-7-11-5-3-8(9)4-6-11/h8-9H,2-7H2,1H3

2.1.3 InChI Key

ZNYZKXCVJJQSEU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1CN2CCC1CC2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6238-33-1

2. Ethyl 3-quinuclidinecarboxylate

3. Ethyl 1-azabicyclo[2.2.2]octane-3-carboxylate

4. 3-ethoxycarbonylquinuclidine

5. Ethyl3-quinuclidinecarboxylate

6. 1-azabicyclo[2.2.2]octane-3-carboxylic Acid, Ethyl Ester

7. 3-carbethoxyquinuclidine

8. Noname_3553

9. 3-ceq

10. Schembl9696817

11. Dtxsid60902975

12. Ethyl Quinuclidine-3-car-boxylate

13. Ethyl-1-quinuclidine-3-carboxylate

14. Albb-035380

15. Mfcd02258894

16. Stk687612

17. Akos005600340

18. 3-quinuclidine Carboxyl Acid Ethylester

19. Cs-0317466

20. 1-azabicyclo[2.2.2]octane-3-ethylcarboxylate

21. 1-azobicyclo[2.2.2]octane-3-ethylcarboxylate

22. A856163

23. Ethyl 1-azabicyclo[2.2.2]octane-3-carboxylate Hydrochloride

2.3 Create Date

2005-09-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇NO₂
Molecular Weight	183.25 g/mol
XLogP3	1
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	197
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	1