CAS 179321-49-4

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Also known as: 179321-49-4, N-4-boc-aminocyclohexanone, 4-n-boc-aminocyclohexanone, Tert-butyl n-(4-oxocyclohexyl)carbamate, 4-(boc-amino)cyclohexanone, Tert-butyl 4-oxocyclohexylcarbamate

Molecular Formula

C₁₁H₁₉NO₃

Molecular Weight

213.27 g/mol

InChI Key

WYVFPGFWUKBXPZ-UHFFFAOYSA-N

1 2D Structure

CAS 179321-49-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-(4-oxocyclohexyl)carbamate

2.1.2 InChI

InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8H,4-7H2,1-3H3,(H,12,14)

2.1.3 InChI Key

WYVFPGFWUKBXPZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1CCC(=O)CC1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 179321-49-4

2. N-4-boc-aminocyclohexanone

3. 4-n-boc-aminocyclohexanone

4. Tert-butyl N-(4-oxocyclohexyl)carbamate

5. 4-(boc-amino)cyclohexanone

6. Tert-butyl 4-oxocyclohexylcarbamate

7. (4-oxocyclohexyl)carbamic Acid Tert-butyl Ester

8. (4-oxo-cyclohexyl)-carbamic Acid Tert-butyl Ester

9. 4-(tert-butoxycarbonylamino)cyclohexanone

10. Mfcd00798168

11. N-boc-4-aminocyclohexanone

12. Carbamic Acid, (4-oxocyclohexyl)-, 1,1-dimethylethyl Ester

13. Boc-4-aminocyclohexanone

14. 4-n-boc-amino-cyclohexanone

15. N-t-boc-4-aminocyclohexanone

16. 4-n-boc-4-aminocyclohexanone

17. Schembl117269

18. Chembl4925068

19. T-butyl 4-oxocyclohexylcarbamate

20. Dtxsid30363711

21. Carbamic Acid, N-(4-oxocyclohexyl)-, 1,1-dimethylethyl Ester

22. N-4-boc-aminocyclohexanone, 95%

23. T-butyl (4-oxocyclohexyl)carbamate

24. Act02722

25. Bcp23195

26. Cs-d1718

27. Zinc1433125

28. Tert-butyl 4-oxo-cyclohexylcarbamate

29. Tert-butyl(4-oxocyclohexyl)carbamate

30. 4-aminocyclohexanone, N-boc Protected

31. Akos004910703

32. Ac-1691

33. Pb29108

34. Ps-5440

35. N-4-boc-aminocyclohexanone, Aldrichcpr

36. Sy003388

37. N-tert-butyloxycarbonyl-4-aminocyclohexanone

38. A3978

39. Am20070462

40. B3856

41. Ft-0601722

42. 1,1-dimethylethyl (4-oxocyclohexyl)carbamate

43. En300-74350

44. 321b494

45. A1-00714

46. Q-102987

47. F2167-1221

48. Z255149962

49. 4-n-boc-aminocyclohexanone/tert-butyl 4-oxocyclohexylcarbamate

50. (4-oxocyclohexyl)carbamic Acid Tert-butyl Ester;n-boc-4-aminocyclohexanone

2.3 Create Date

2005-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₉NO₃
Molecular Weight	213.27 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	213.13649347 g/mol
Monoisotopic Mass	213.13649347 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	245
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