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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

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