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    CAS 102123-74-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 102123-74-0, (s)-tert-butyl (4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate, Tert-butyl n-[(2s)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate, Uv1or154q5, Carbamic acid, n-[(1s)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, (3s)-3-(n-boc-amino)-1-chloro-4-phenyl-2-butanone
    Molecular Formula
    C15H20ClNO3
    Molecular Weight
    297.78  g/mol
    InChI Key
    JAKDNFBATYIEIE-LBPRGKRZSA-N
    FDA UNII
    UV1OR154Q5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
    2.1.3 InChI Key
    JAKDNFBATYIEIE-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)CCl
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl
    2.2 Other Identifiers
    2.2.1 UNII
    UV1OR154Q5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 102123-74-0

    2. (s)-tert-butyl (4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate

    3. Tert-butyl N-[(2s)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

    4. Uv1or154q5

    5. Carbamic Acid, N-[(1s)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl Ester

    6. (3s)-3-(n-boc-amino)-1-chloro-4-phenyl-2-butanone

    7. Tert-butyl (s)-(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate

    8. (3s)-(-)-3-tert-butoxycarbonylamino-1-chloro-4-phenyl-2-butanone

    9. Carbamic Acid, N-((1s)-3-chloro-2-oxo-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl Ester

    10. Unii-uv1or154q5

    11. Schembl638877

    12. Dtxsid40432942

    13. Jakdnfbatyieie-lbprgkrzsa-n

    14. Amy21566

    15. Bcp08425

    16. Cs-b0125

    17. Mfcd11041198

    18. Akos016842989

    19. Ac-8237

    20. Ds-14730

    21. En300-7407696

    22. A800518

    23. J-501274

    24. Z1505699083

    25. (3s)-1-chloro-3-tert-butoxycarbonylamino-4-phenyl-2-butanone

    26. (3s)-3-tert-butoxycarbonylamino -1-chloro-4-phenyl-2-butanone

    27. (3s)-3-tert-butoxycarbonylamino-1 -chloro-4-phenyl-2-butanone

    28. (3s)-3-tert-butoxycarbonylamino-1-chloro -4-phenyl-2-butanone

    29. (3s)-3-tert-butoxycarbonylamino-1-chloro-4-phenyl-2-butanone

    30. (s)-tert-butyl(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate

    31. [1(s)-benzyl-2-oxo-3-chloropropyl]carbamic Acid T-butyl Ester

    32. Tert-butyl [(2s)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

    33. Tert-butyl N-((1s)-1-benzyl-3-chloro-2-oxopropyl)carbamate

    34. N-(t-butoxycarbonyl)-(3s)-3-amino-1-chloro-4-phenyl-2-butanone

    35. N-(tert-butyloxycarbonyl)-(3s)-3-amino-1-chloro-4-phenyl-2-butanone

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 297.78 g/mol
    Molecular Formula C15H20ClNO3
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area55.4
    Heavy Atom Count20
    Formal Charge0
    Complexity333
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1