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    Chemistry

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    Also known as: 1234321-83-5, Schembl2572967, Dtxsid60676588, Methyl (r)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate, Amy28612, Zinc71791654
    Molecular Formula
    C13H14F3NO3
    Molecular Weight
    289.25  g/mol
    InChI Key
    BBGGHUOAAZMMET-SECBINFHSA-N
    CAS 1234321-83-5
    1 2D Structure

    CAS 1234321-83-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate
    2.1.2 InChI
    InChI=1S/C13H14F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4,6,9H,3,5H2,1-2H3,(H,17,18)/t9-/m1/s1
    2.1.3 InChI Key
    BBGGHUOAAZMMET-SECBINFHSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)OC
    2.1.5 Isomeric SMILES
    CC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1234321-83-5

    2. Schembl2572967

    3. Dtxsid60676588

    4. Methyl (r)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate

    5. Amy28612

    6. Zinc71791654

    7. Akos015837743

    8. Akos016008241

    9. Da-18250

    10. A909345

    11. (r)-methyl3-acetamido-4-(2,4,5-trifluorophenyl)butanoate

    12. Methyl (3r)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate

    2.3 Create Date
    2010-08-09
    3 Chemical and Physical Properties
    Molecular Weight 289.25 g/mol
    Molecular Formula C13H14F3NO3
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area55.4
    Heavy Atom Count20
    Formal Charge0
    Complexity354
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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