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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 2258638-52-5, Schembl23969950, Methyl 1-boc-5-(2,4-difluorophenyl)-4-hydroxy-1h-pyrrole-3-carboxylate, Sy311164, G79792
    Molecular Formula
    C17H17F2NO5
    Molecular Weight
    353.32  g/mol
    InChI Key
    QDRCKDBKMASOFW-UHFFFAOYSA-N
    CAS 2258638-52-5
    1 2D Structure

    CAS 2258638-52-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-O-tert-butyl 3-O-methyl 5-(2,4-difluorophenyl)-4-hydroxypyrrole-1,3-dicarboxylate
    2.1.2 InChI
    InChI=1S/C17H17F2NO5/c1-17(2,3)25-16(23)20-8-11(15(22)24-4)14(21)13(20)10-6-5-9(18)7-12(10)19/h5-8,21H,1-4H3
    2.1.3 InChI Key
    QDRCKDBKMASOFW-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2258638-52-5

    2. Schembl23969950

    3. Methyl 1-boc-5-(2,4-difluorophenyl)-4-hydroxy-1h-pyrrole-3-carboxylate

    4. Sy311164

    5. G79792

    2.3 Create Date
    2019-12-06
    3 Chemical and Physical Properties
    Molecular Weight 353.32 g/mol
    Molecular Formula C17H17F2NO5
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area77.8
    Heavy Atom Count25
    Formal Charge0
    Complexity510
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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