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    BUILDING BLOCK

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    Chemistry

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    Also known as: 158722-22-6, (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid, Schembl3762198, Dtxsid40430827, Amy21996, Mfcd22494932
    Molecular Formula
    C16H13NO3
    Molecular Weight
    267.28  g/mol
    InChI Key
    BPBOFBFRBITMMR-UONOGXRCSA-N
    CAS 158722-22-6
    1 2D Structure

    CAS 158722-22-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
    2.1.2 InChI
    InChI=1S/C16H13NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)/t13-,14+/m0/s1
    2.1.3 InChI Key
    BPBOFBFRBITMMR-UONOGXRCSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C2C(OC(=N2)C3=CC=CC=C3)C(=O)O
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)[C@H]2[C@@H](OC(=N2)C3=CC=CC=C3)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 158722-22-6

    2. (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic Acid

    3. Schembl3762198

    4. Dtxsid40430827

    5. Amy21996

    6. Mfcd22494932

    7. Zinc33962815

    8. Akos015999667

    9. Cs-0210936

    10. F12547

    11. A851759

    12. (4s)-2,4beta-diphenyl-2-oxazoline-5alpha-carboxylic Acid

    13. (4s,5r)-2,4-diphenyl-4,5-dihydrooxazole-5-carboxylicacid

    14. (4s-trans)-4,5-dihydro-2 4-diphenyl-5-oxazolecarboxylic Acid

    15. (4s-trans)-4,5-dihydro-2,4-diphenyl-5-oxazolecarboxylic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 267.28 g/mol
    Molecular Formula C16H13NO3
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass267.08954328 g/mol
    Monoisotopic Mass267.08954328 g/mol
    Topological Polar Surface Area58.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity381
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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