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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Schembl2118783, 1,2-yclopropanedimethanl, 1-(3-luorophenyl)-, 2-cetate, (1s,2r)-, 1369768-29-5
    Molecular Formula
    C13H15FO3
    Molecular Weight
    238.25  g/mol
    InChI Key
    VXNBTSLXRMFPQE-WCQYABFASA-N
    CAS 1369768-29-5
    1 2D Structure

    CAS 1369768-29-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1R,2S)-2-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl acetate
    2.1.2 InChI
    InChI=1S/C13H15FO3/c1-9(16)17-7-11-6-13(11,8-15)10-3-2-4-12(14)5-10/h2-5,11,15H,6-8H2,1H3/t11-,13+/m0/s1
    2.1.3 InChI Key
    VXNBTSLXRMFPQE-WCQYABFASA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1CC1(CO)C2=CC(=CC=C2)F
    2.1.5 Isomeric SMILES
    CC(=O)OC[C@@H]1C[C@@]1(CO)C2=CC(=CC=C2)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl2118783

    2. 1,2-yclopropanedimethanl, 1-(3-luorophenyl)-, 2-cetate, (1s,2r)-

    3. 1369768-29-5

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 238.25 g/mol
    Molecular Formula C13H15FO3
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area46.5
    Heavy Atom Count17
    Formal Charge0
    Complexity294
    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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