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    BUILDING BLOCK

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    Chemistry

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    Also known as: L-threo-ritalinic acid, 129389-68-0, Dl-threo-ritalinic acid, 54631-24-2, (2s)-2-phenyl-2-[(2s)-piperidin-2-yl]acetic acid, Dl-threo-ritalinic acidsee r533110
    Molecular Formula
    C13H17NO2
    Molecular Weight
    219.28  g/mol
    InChI Key
    INGSNVSERUZOAK-RYUDHWBXSA-N
    CAS 54631-24-2
    1 2D Structure

    CAS 54631-24-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11-,12-/m0/s1
    2.1.3 InChI Key
    INGSNVSERUZOAK-RYUDHWBXSA-N
    2.1.4 Canonical SMILES
    C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O
    2.1.5 Isomeric SMILES
    C1CCN[C@@H](C1)[C@H](C2=CC=CC=C2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. L-threo-ritalinic Acid

    2. 129389-68-0

    3. Dl-threo-ritalinic Acid

    4. 54631-24-2

    5. (2s)-2-phenyl-2-[(2s)-piperidin-2-yl]acetic Acid

    6. Dl-threo-ritalinic Acidsee R533110

    7. Schembl12550069

    8. See R533110""

    9. Dtxsid301314194

    10. Zinc2572599

    11. A902875

    12. J-005673

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 219.28 g/mol
    Molecular Formula C13H17NO2
    XLogP3-2.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass219.125928785 g/mol
    Monoisotopic Mass219.125928785 g/mol
    Topological Polar Surface Area49.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity236
    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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