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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Schembl994729, Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
    Molecular Formula
    C14H17N3O3
    Molecular Weight
    275.30  g/mol
    InChI Key
    HYTSWLKLRKLRHK-UHFFFAOYSA-N
    CAS 1192651-49-2
    1 2D Structure

    CAS 1192651-49-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
    2.1.2 InChI
    InChI=1S/C14H17N3O3/c15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,15,18)
    2.1.3 InChI Key
    HYTSWLKLRKLRHK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(N2CC1N(C2=O)OCC3=CC=CC=C3)C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl994729

    2. Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 275.30 g/mol
    Molecular Formula C14H17N3O3
    XLogP30.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass275.12699141 g/mol
    Monoisotopic Mass275.12699141 g/mol
    Topological Polar Surface Area75.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity395
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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