CAS 91252-54-9

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Also known as: 91252-54-9, Ethyl 5-tert-butylisoxazole-3-carboxylate, Ethyl 5-tert-butyl-1,2-oxazole-3-carboxylate, Schembl352509, Dtxsid60587943, Act10905

Molecular Formula

C₁₀H₁₅NO₃

Molecular Weight

197.23 g/mol

InChI Key

FDLIJPQDQLVOMY-UHFFFAOYSA-N

1 2D Structure

CAS 91252-54-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 5-tert-butyl-1,2-oxazole-3-carboxylate

2.1.2 InChI

InChI=1S/C10H15NO3/c1-5-13-9(12)7-6-8(14-11-7)10(2,3)4/h6H,5H2,1-4H3

2.1.3 InChI Key

FDLIJPQDQLVOMY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=NOC(=C1)C(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 91252-54-9

2. Ethyl 5-tert-butylisoxazole-3-carboxylate

3. Ethyl 5-tert-butyl-1,2-oxazole-3-carboxylate

4. Schembl352509

5. Dtxsid60587943

6. Act10905

7. Zinc2575179

8. Mfcd00085057

9. Stk691837

10. Akos005603722

11. As-5373

12. Cs-w006590

13. Ethyl 5-t-butyl-isoxazole-3-carboxylate

14. Db-013644

15. Ethyl 5-tert-butyl Isoxazole-3-carboxylate

16. Am20120315

17. Ft-0652597

18. A843774

19. 5-tert-butyl-3-isoxazolecarboxylic Acid Ethyl Ester

20. 5-tert-butyl-isoxazole-3-carboxylic Acid Ethyl Ester

21. 3-isoxazolecarboxylicacid,5-(1,1-dimethylethyl)-,ethyl Ester

22. 3-isoxazolecarboxylic Acid, 5-(1,1-dimethylethyl)-, Ethyl Ester

2.3 Create Date

2007-11-13

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₅NO₃
Molecular Weight	197.23 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	197.10519334 g/mol
Monoisotopic Mass	197.10519334 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	210
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

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