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    CAS 183905-31-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 183905-31-9, Acetamide, n-[(2s)-2-(acetyloxy)-3-chloropropyl]-, [(2s)-1-acetamido-3-chloropropan-2-yl] acetate, (s)-n-[2-(acetyloxy)-3-chloropropyl]acetamide, (s)-n-(2-(acetyloxy)-3-chloropropyl)acetamide, (s)-1-[(acetylamino)methyl]-2-chloroethyl acetate
    Molecular Formula
    C7H12ClNO3
    Molecular Weight
    193.63  g/mol
    InChI Key
    GOJJPJCUSDMTAT-SSDOTTSWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S)-1-acetamido-3-chloropropan-2-yl] acetate
    2.1.2 InChI
    InChI=1S/C7H12ClNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1
    2.1.3 InChI Key
    GOJJPJCUSDMTAT-SSDOTTSWSA-N
    2.1.4 Canonical SMILES
    CC(=O)NCC(CCl)OC(=O)C
    2.1.5 Isomeric SMILES
    CC(=O)NC[C@@H](CCl)OC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 183905-31-9

    2. Acetamide, N-[(2s)-2-(acetyloxy)-3-chloropropyl]-

    3. [(2s)-1-acetamido-3-chloropropan-2-yl] Acetate

    4. (s)-n-[2-(acetyloxy)-3-chloropropyl]acetamide

    5. (s)-n-(2-(acetyloxy)-3-chloropropyl)acetamide

    6. (s)-1-[(acetylamino)methyl]-2-chloroethyl Acetate

    7. (2s)-1-acetamido-3-chloropropan-2-yl Acetate

    8. (s)-acetic Acid 2-acetylamino-1-chloromethylethyl Ester

    9. Schembl2751491

    10. Dtxsid00428563

    11. Zinc4784654

    12. Mfcd09842277

    13. Akos015999871

    14. Ac-30640

    15. Ds-17979

    16. (s)-1-acetamido-3-chloropropan-2-ylacetate

    17. Am20090077

    18. Cs-0153993

    19. N-[(s)-2-acetoxy-3-chloropropyl]acetamide

    20. (2s)-1-chloro-3-acetamidopropan-2-yl Acetate

    21. A851828

    22. Acetamide, N-[(2s)-2-(acetyloxy)-3-chloropropyl]

    23. J-502359

    24. N-[(2s)-2-(acetyloxy)-3-chloropropyl]-acetamide

    25. (1s)-1-[(acetylamino)methyl]-2-chloroethyl Acetate

    26. (1s)-2-(acetylamino)-1-(chloromethyl)ethyl Acetate

    27. (s)-acetic Acid 2-acetylamino-1-chloromethyl-ethyl Ester

    2.3 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 193.63 g/mol
    Molecular Formula C7H12ClNO3
    XLogP30.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass193.0505709 g/mol
    Monoisotopic Mass193.0505709 g/mol
    Topological Polar Surface Area55.4 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity172
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1