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    CAS 94062-52-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 94062-52-9, L-octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate, Benzyl (2s,3as,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;4-methylbenzenesulfonic acid, L-(2s,3as,7as)-octahydro-1h-indole-2-carboxylic acid benzyl ester tosylate salt, 2s-(2alpha,3alpha,beta,7alpha,beta-octahydro-1h-indole-2-carboxylic acid phenyl methyl ester, Schembl1415100
    Molecular Formula
    C23H29NO5S
    Molecular Weight
    431.5  g/mol
    InChI Key
    PTLASYHTXGUCJU-WDTSGDEMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m0./s1
    2.1.3 InChI Key
    PTLASYHTXGUCJU-WDTSGDEMSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC2C(C1)CC(N2)C(=O)OCC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)OCC3=CC=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 94062-52-9

    2. L-octahydroindole-2-carboxylic Acid Benzyl Ester 4-methylbenzenesulfonate

    3. Benzyl (2s,3as,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;4-methylbenzenesulfonic Acid

    4. L-(2s,3as,7as)-octahydro-1h-indole-2-carboxylic Acid Benzyl Ester Tosylate Salt

    5. 2s-(2alpha,3alpha,beta,7alpha,beta-octahydro-1h-indole-2-carboxylic Acid Phenyl Methyl Ester

    6. Schembl1415100

    7. Amy18443

    8. Mfcd09751101

    9. (2s,3as,7as)-benzyloctahydro-1h-indole-2-carboxylate4-methylbenzenesulfonate

    10. Akos016010411

    11. As-15092

    12. F20573

    13. 062o529

    14. A844798

    15. (2s,3as,7as)-octahydroindole-2-carboxylic Acid Benzyl Ester Para-toluene-sulphonate

    16. (2s,3as,7as)-octahydroindole-2-carboxylic Acid Benzyl Ester Para-toluenesulfonate

    17. (2s,3as,7as)-octahydroindole-2-carboxylic Acid-benzyl Ester Para Toluene Sulfonate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 431.5 g/mol
    Molecular Formula C23H29NO5S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass431.17664420 g/mol
    Monoisotopic Mass431.17664420 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity518
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2