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    CAS 102089-75-8

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    CAS 102089-75-8
    Also known as: 102089-75-8, [(2r)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate, Carbamic acid, n-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester, N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester, Schembl4160654, Dtxsid001148297
    Molecular Formula
    C14H21NO5S
    Molecular Weight
    315.39  g/mol
    InChI Key
    QMCZMSKKAHWYBJ-LBPRGKRZSA-N
    1 2D Structure

    CAS 102089-75-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate
    2.1.2 InChI
    InChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m0/s1
    2.1.3 InChI Key
    QMCZMSKKAHWYBJ-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(COS(=O)(=O)C)C1=CC=CC=C1
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@@H](COS(=O)(=O)C)C1=CC=CC=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 102089-75-8

    2. [(2r)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] Methanesulfonate

    3. Carbamic Acid, N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl Ester

    4. N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamic Acid 1,1-dimethylethyl Ester

    5. Schembl4160654

    6. Dtxsid001148297

    7. Amy39032

    8. Zinc34173703

    9. Bs-45813

    10. Cs-0069585

    11. 1(r)-t-butoxycarbonylamino-2-methanesulfonyloxy-1-phenylethane

    12. (2r)-2-[(tert-butoxycarbonyl)amino]-2-phenylethyl Methanesulfonate

    13. 1,1-dimethylethyl N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamate

    14. N-((1r)-2-((methylsulfonyl)oxy)-1-phenylethyl)carbamic Acid Tert-butyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 315.39 g/mol
    Molecular Formula C14H21NO5S
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass315.11404394 g/mol
    Monoisotopic Mass315.11404394 g/mol
    Topological Polar Surface Area90.1 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity429
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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