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    CAS 143527-70-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 143527-70-2, (4s,5r)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid, (4s,5r)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid, Trans-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid, 143615-03-6, Docetaxel related compound 3 ((4s, 5r)-3-(tert-butoxycarbonyl)-2, 2-dimethyl-4-phenyloxazolidine-5-carboxylic acid)
    Molecular Formula
    C17H23NO5
    Molecular Weight
    321.4  g/mol
    InChI Key
    VAHXMEZCPGHDBJ-QWHCGFSZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
    2.1.2 InChI
    InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
    2.1.3 InChI Key
    VAHXMEZCPGHDBJ-QWHCGFSZSA-N
    2.1.4 Canonical SMILES
    CC1(N(C(C(O1)C(=O)O)C2=CC=CC=C2)C(=O)OC(C)(C)C)C
    2.1.5 Isomeric SMILES
    CC1(N([C@H]([C@@H](O1)C(=O)O)C2=CC=CC=C2)C(=O)OC(C)(C)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 143527-70-2

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

    3. (4s,5r)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

    4. Trans-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid

    5. 143615-03-6

    6. Docetaxel Related Compound 3 ((4s, 5r)-3-(tert-butoxycarbonyl)-2, 2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid)

    7. Mfcd09263630

    8. (4s,5r)-n-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid

    9. Schembl286796

    10. (4s,5r)-3-boc-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid

    11. Dtxsid50450238

    12. Bcp13722

    13. Zinc21982884

    14. Akos015838260

    15. Akos015888976

    16. Ac-8776

    17. Am84394

    18. Ds-0461

    19. (4s,5r)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

    20. B4127

    21. Cs-0002273

    22. 527b702

    23. (4s,5r)-3-(tboc)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid

    24. (4s,5r)-3-boc-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

    25. T-butyl (4s,5r)-5-carboxy-2,2-di-methyl-4-phenyloxazolidine-3-carboxylate

    26. (4s,5r)-2,2-dimethyl-4-phenyl-oxazolidine-3,5-dicarboxylic Acid 3-tert-butyl Ester

    27. (4s,5r)-2,2-dimethyl-4-phenyloxazolidine-3,5-dicarboxylic Acid 3-tert-butyl Ester

    28. (4s,5r)-3-tert-butoxycarbonyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid

    29. 3,5-oxazolidinedicarboxylic Acid,2,2-dimethyl-4-phenyl-,3-(1,1-dimethylethyl)ester,(4s,5r)-

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 321.4 g/mol
    Molecular Formula C17H23NO5
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass321.15762283 g/mol
    Monoisotopic Mass321.15762283 g/mol
    Topological Polar Surface Area76.1 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity462
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1