CAS 79069-13-9

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BUILDING BLOCK

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1 End Use APIs
16 Related Intermediates

Chemistry

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Also known as: 79069-13-9, N-boc-l-alaninol, Boc-alaninol, N-tert-butoxycarbonyl-l-alaninol, (s)-2-(boc-amino)-1-propanol, (s)-tert-butyl (1-hydroxypropan-2-yl)carbamate

Molecular Formula

C₈H₁₇NO₃

Molecular Weight

175.23 g/mol

InChI Key

PDAFIZPRSXHMCO-LURJTMIESA-N

FDA UNII

57BU9FA6VG

1 2D Structure

CAS 79069-13-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1

2.1.3 InChI Key

PDAFIZPRSXHMCO-LURJTMIESA-N

2.1.4 Canonical SMILES

CC(CO)NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

C[C@@H](CO)NC(=O)OC(C)(C)C

2.2 Other Identifiers

2.2.1 UNII

57BU9FA6VG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 79069-13-9

2. N-boc-l-alaninol

3. Boc-alaninol

4. N-tert-butoxycarbonyl-l-alaninol

5. (s)-2-(boc-amino)-1-propanol

6. (s)-tert-butyl (1-hydroxypropan-2-yl)carbamate

7. N-(tert-butoxycarbonyl)-l-alaninol

8. Tert-butyl N-[(2s)-1-hydroxypropan-2-yl]carbamate

9. (s)-n-boc-alaninol

10. (s)-2-(tert-butoxycarbonylamino)-1-propanol

11. (s)-tert-butyl 1-hydroxypropan-2-ylcarbamate

12. (s)-(-)-2-(tert-butoxycarbonylamino)-1-propanol

13. Tert-butyl (s)-(1-hydroxypropan-2-yl)carbamate

14. Carbamic Acid, [(1s)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl Ester

15. Mfcd00043121

16. Tert-butyl [(2s)-1-hydroxypropan-2-yl]carbamate

17. Carbamic Acid, (2-hydroxy-1-methylethyl)-, 1,1-dimethylethyl Ester, (s)-

18. Tert-butyl ((2s)-1-hydroxypropan-2-yl)carbamate

19. Boc-ala-ol

20. Boc-(s)-alaninol

21. (2s)-2-aminopropan-1-ol, N-boc Protected

22. 57bu9fa6vg

23. Schembl57872

24. N-t-butoxycarbonyl-l-alaninol

25. Tert-butyl N-[(1s)-2-hydroxy-1-methyl-ethyl]carbamate

26. Dtxsid40427479

27. N-boc-l-alaninol, Boc-l-alaninol

28. Fd1019

29. Akos015838059

30. N-(tert.-butyloxycarbonyl)-l-alaninol

31. Cs-w007729

32. Hy-w007729

33. (s)-2-t-butoxycarbonylamino-1-propanol

34. Ac-23791

35. As-14668

36. Bp-12774

37. Am20100787

38. B1953

39. (5)-tert-butyl 1-hydroxypropan-2-ylcarbamate

40. (s)-2-(tert-butoxycarbonyl)amino-1-propanol

41. (s)-tert-butyl-1-hydroxypropan-2-ylcarbamate

42. Tert-butyl 2-hydroxy-1-methylethylcarbamate #

43. (s)-tert-butyl 1 -hydroxypropan-2-ylcarbamate

44. B-4620

45. En300-156990

46. T-butyl (1s)-2-hydroxy-1-methylethylcarbamate

47. (s)-2-(n-tert-butoxycarbonylamino)-1-propanol

48. T-butyl (s)-(2-hydroxy-1-methylethyl)carbamate

49. Tert-butyl[(2s)-1-hydroxypropan-2-yl]carbamate

50. (s)-tert-butyl (1-hydroxypropan-2-yl)-carbamate

51. A839569

52. (s)-(?)-2-(tert-butoxycarbonylamino)-1-propanol

53. J-502278

54. Tert-butyl [(1s)-2-hydroxy-1-methylethyl]carbamate

55. Tert-butyl[(1s)-2-hydroxy-1-methylethyl]carbamate

56. (s)-2-[n-(2-methyl-2-propyloxycarbonyl) Amino]propanol

57. ((s)-2-hydroxy-1-methyl-ethyl)-carbamic Acid Tert-butyl Ester

58. ((s)-2-hydroxy-1-methylethyl)carbamic Acid Tert-butyl Ester

59. (1s)-2-hydroxy-1-methyl-ethyl-carbamic Acid Tert-butyl Ester

60. (s)-(2-hydroxy-1-methyl-ethyl)-carbamic Acid Tert-butyl Ester

61. 1,1-dimethylethyl N-[(1s)-2-hydroxy-1-methylethyl]carbamate

62. (s)-2-(boc-amino)-1-propanol, 98%, Optical Purity Ee: 98% (glc)

63. Carbamic Acid, N-[(1s)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl Ester

2.4 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₇NO₃
Molecular Weight	175.23 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.6
Heavy Atom Count	12
Formal Charge	0
Complexity	151
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1