1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate

2.1.2 InChI

InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3

2.1.3 InChI Key

BESFCRTTXQYNBW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CC(=CC#N)C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1153949-11-1

2. 1-boc-3-(cyanomethylene)azetidine

3. Tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate

4. 1-(tert-butoxycarbonyl)-3-(cyanomethylene)azetidine

5. Mfcd12761241

6. Tert-butyl3-(cyanomethylene)azetidine-1-carboxylate

7. Schembl344121

8. Dtxsid40671859

9. Bcp07281

10. Zinc72204040

11. Akos015940382

12. Am80934

13. Pb13560

14. Ac-31676

15. Ds-16302

16. Sy039807

17. B5217

18. Cs-0042764

19. Ft-0738563

20. T-butyl 3-(cyanomethylene)azetidine-1-carboxylate

21. Tert-butyl 3-cyanomethyleneazetidine-1-carboxylate

22. Tert-butyl-3-(cyanomethylene)azetidine-1-carboxylate

23. 3-(cyanomethylene)-1-azetidinecarboxylic Acid Tert-butyl Ester

24. 3-(cyanomethylene)azetidine-1-carboxylic Acid Tert-butyl Ester

25. 3-cyanomethylene-azetidine-1-carboxylic Acid Tert-butyl Ester

26. 1-azetidinecarboxylic Acid, 3-(cyanomethylene)-, 1,1-dimethylethyl Ester

2.3 Create Date

2010-06-21

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₂O₂
Molecular Weight	194.23 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	194.105527694 g/mol
Monoisotopic Mass	194.105527694 g/mol
Topological Polar Surface Area	53.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	309
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

CAS 1153949-11-1

CAS 1153949-11-1

CHEMISTRY

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