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    CAS 1174020-25-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 1174020-25-7, (1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid, (2s,5r)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid, 396731-12-7, Schembl1980962, Schembl16611440
    Molecular Formula
    C14H16N2O4
    Molecular Weight
    276.29  g/mol
    InChI Key
    UMHGLONVYIYIOU-NEPJUHHUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C14H16N2O4/c17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12+/m1/s1
    2.1.3 InChI Key
    UMHGLONVYIYIOU-NEPJUHHUSA-N
    2.1.4 Canonical SMILES
    C1CC(N2CC1N(C2=O)OCC3=CC=CC=C3)C(=O)O
    2.1.5 Isomeric SMILES
    C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1174020-25-7

    2. (1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

    3. (2s,5r)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

    4. 396731-12-7

    5. Schembl1980962

    6. Schembl16611440

    7. Ex-a2293d

    8. Cs-m3718

    9. Zwb02025

    10. Mfcd28502389

    11. Zinc98192874

    12. Akos030628494

    13. As-52864

    14. J3.659.874c

    15. H11173

    16. P15813

    17. (2s, 5r)-6-benzyloxy-7-oxo-1, 6-diaza-bicyclo [3.2.1] Octane-2-carboxylic Acid

    18. (2s,5r)-6-(benzyloxy)-7-oxo-1,6-diaza-bicyclo[3.2.1]octane-2-carboxylic Acid

    19. (2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2alpha-carboxylic Acid

    20. (2s,5r)-6-(phenylmethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

    21. 1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid, 7-oxo-6-(phenylmethoxy)-, (1r,2s,5r)-

    22. Rel-(1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

    23. Rel-(1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylicacid

    24. Trans-6-benzyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid;(2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

    2.3 Create Date
    2012-07-23
    3 Chemical and Physical Properties
    Molecular Weight 276.29 g/mol
    Molecular Formula C14H16N2O4
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass276.11100700 g/mol
    Monoisotopic Mass276.11100700 g/mol
    Topological Polar Surface Area70.1 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity395
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1