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    CAS 1214741-20-4 manufacturers and suppliers on PharmaCompass

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    BTUAJNQTKSSATQ-SKDRFNHKSA-N

    Manufacturers/Suppliers

    PharmaCompass
    BTUAJNQTKSSATQ-SKDRFNHKSA-N
    Also known as: 1214741-20-4, (3r,7ar)-3-(tert-butyl)-7a-vinyldihydropyrrolo[1,2-c]oxazole-1,5(3h,6h)-dione, 3-(1,1-dimethylethyl)-7a-ethenyldihydro-, (3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione, (3r,7ar)-3-(tert-butyl)-7a-vinyldihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione, (3r,7ar)-3-tert-butyl-7a-ethenyl-6,7-dihydro-3h-pyrrolo[1,2-c][1,3]oxazole-1,5-dione, Schembl15450152
    Molecular Formula
    C12H17NO3
    Molecular Weight
    223.27  g/mol
    InChI Key
    BTUAJNQTKSSATQ-SKDRFNHKSA-N
    1 2D Structure

    BTUAJNQTKSSATQ-SKDRFNHKSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,7aR)-3-tert-butyl-7a-ethenyl-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
    2.1.2 InChI
    InChI=1S/C12H17NO3/c1-5-12-7-6-8(14)13(12)9(11(2,3)4)16-10(12)15/h5,9H,1,6-7H2,2-4H3/t9-,12+/m1/s1
    2.1.3 InChI Key
    BTUAJNQTKSSATQ-SKDRFNHKSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1N2C(=O)CCC2(C(=O)O1)C=C
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@@H]1N2C(=O)CC[C@]2(C(=O)O1)C=C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1214741-20-4

    2. (3r,7ar)-3-(tert-butyl)-7a-vinyldihydropyrrolo[1,2-c]oxazole-1,5(3h,6h)-dione

    3. 3-(1,1-dimethylethyl)-7a-ethenyldihydro-, (3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

    4. (3r,7ar)-3-(tert-butyl)-7a-vinyldihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

    5. (3r,7ar)-3-tert-butyl-7a-ethenyl-6,7-dihydro-3h-pyrrolo[1,2-c][1,3]oxazole-1,5-dione

    6. Schembl15450152

    7. Mfcd20040514

    8. Zinc215637133

    9. Ds-12845

    10. Cs-0148050

    11. Ft-0771826

    12. P12692

    13. (3r,7ar)-3-(tert-butyl)-7a-ethenyldihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

    2.3 Create Date
    2014-09-10
    3 Chemical and Physical Properties
    Molecular Weight 223.27 g/mol
    Molecular Formula C12H17NO3
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass223.12084340 g/mol
    Monoisotopic Mass223.12084340 g/mol
    Topological Polar Surface Area46.6 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity369
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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