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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 911705-40-3, 3-oxo-2-phenyl-piperazine-1-carboxylic acid tert-butyl ester, Schembl2539220, 1-boc-3-oxo-2-phenylpiperazine, Xwyogpgttfwzap-uhfffaoysa-n, Cs-d0486
    Molecular Formula
    C15H20N2O3
    Molecular Weight
    276.33  g/mol
    InChI Key
    XWYOGPGTTFWZAP-UHFFFAOYSA-N
    CAS 911705-40-3
    1 2D Structure

    CAS 911705-40-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 3-oxo-2-phenylpiperazine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-10-9-16-13(18)12(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,18)
    2.1.3 InChI Key
    XWYOGPGTTFWZAP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCNC(=O)C1C2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 911705-40-3

    2. 3-oxo-2-phenyl-piperazine-1-carboxylic Acid Tert-butyl Ester

    3. Schembl2539220

    4. 1-boc-3-oxo-2-phenylpiperazine

    5. Xwyogpgttfwzap-uhfffaoysa-n

    6. Cs-d0486

    7. Mfcd28579819

    8. Akos027255478

    9. As-68179

    10. W10309

    11. Tert-butyl3-oxo-2-phenylpiperazine-1-carboxylate

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 276.33 g/mol
    Molecular Formula C15H20N2O3
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area58.6
    Heavy Atom Count20
    Formal Charge0
    Complexity370
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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