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CAS 1153949-11-1
PharmaCompass
CAS 1153949-11-1
Also known as: Tert-butyl 3-(cyanomethylene)azetidine-1-carboxylate, 1153949-11-1, Tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate, Ak-59470, 1-(tert-butoxycarbonyl)-3-(cyanomethylene)azetidine, 3-cyanomethylene-azetidine-1-carboxylic acid tert-butyl ester
Molecular Formula
C10H14N2O2
Molecular Weight
194.234  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. Tert-butyl 3-(cyanomethylene)azetidine-1-carboxylate

2. 1153949-11-1

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

4. Ak-59470

5. 1-(tert-butoxycarbonyl)-3-(cyanomethylene)azetidine

6. 3-cyanomethylene-azetidine-1-carboxylic Acid Tert-butyl Ester

7. Schembl344121

8. Ctk8c2692

9. Dtxsid40671859

10. Besfcrttxqynbw-uhfffaoysa-n

11. Molport-021-796-733

12. Ks-000003hg

13. 2512aa

14. Anw-68852

15. Mfcd12761241

16. Zinc72204040

17. Akos015940382

18. Am80934

19. Fch1134410

20. Pb13560

21. Qc-5006

22. Ds-16302

23. Sc-69750

24. Ab0072803

25. Aj-120633

26. Ax8217234

27. Kb-260397

28. Tc-157597

29. B5217

30. Ft-0738563

31. Q-1893

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

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

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

35. Tert-butyl 3-(cyanomethylene);azetidine-1-carboxylate

36. 3-(cyanomethylene)-1-azetidinecarboxylic Acid Tert-butyl Ester

37. 3-(cyanomethylene)azetidine-1-carboxylic Acid Tert-butyl Ester

2.3 Create Date
2010-06-21
3 Chemical and Physical Properties
Molecular Weight 194.234 g/mol
Molecular Formula C10H14N2O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass194.106 g/mol
Monoisotopic Mass194.106 g/mol
Topological Polar Surface Area53.3 A^2
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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