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    CAS 196404-55-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 196404-55-4, (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid, (4s,5r)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid, (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4- phenyl-5-oxazolidine carboxylic acid, Schembl7134268, Amy9146
    Molecular Formula
    C22H25NO6
    Molecular Weight
    399.4  g/mol
    InChI Key
    MSVWUXLRSKRKFZ-PAMZHZACSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
    2.1.2 InChI
    InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
    2.1.3 InChI Key
    MSVWUXLRSKRKFZ-PAMZHZACSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1C(C(OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1[C@H]([C@@H](OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 196404-55-4

    2. (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic Acid

    3. (4s,5r)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

    4. (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4- Phenyl-5-oxazolidine Carboxylic Acid

    5. Schembl7134268

    6. Amy9146

    7. Dtxsid10457445

    8. Mfcd09837613

    9. Akos015902337

    10. Ac-23877

    11. As-11439

    12. Cs-0022809

    13. F13036

    14. 404b554

    15. A880096

    16. (4s,5r)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylicacid

    17. (4s,5r)-3-tert-butoxycarbonyl-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic Acid

    18. (4s,5r)-2-(4-methoxyphenyl)-3-(tert-butyloxycarbonyl)-4-phenyloxazolidine-5-carboxylic Acid

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 399.4 g/mol
    Molecular Formula C22H25NO6
    XLogP33.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass399.16818752 g/mol
    Monoisotopic Mass399.16818752 g/mol
    Topological Polar Surface Area85.3 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity574
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1