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CAS 1153949-11-1 manufacturers and suppliers on PharmaCompass

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CAS 1153949-11-1
Also known as: 1153949-11-1, 1-boc-3-(cyanomethylene)azetidine, Tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate, 1-(tert-butoxycarbonyl)-3-(cyanomethylene)azetidine, Mfcd12761241, Tert-butyl3-(cyanomethylene)azetidine-1-carboxylate
Molecular Formula
C10H14N2O2
Molecular Weight
194.23  g/mol
InChI Key
BESFCRTTXQYNBW-UHFFFAOYSA-N

1 2D Structure

CAS 1153949-11-1

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 Weight 194.23 g/mol
Molecular Formula C10H14N2O2
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass194.105527694 g/mol
Monoisotopic Mass194.105527694 g/mol
Topological Polar Surface Area53.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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