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    CAS 79069-13-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 175.23 g/mol
    Molecular Formula C8H17NO3
    XLogP30.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area58.6
    Heavy Atom Count12
    Formal Charge0
    Complexity151
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1