Please Wait
Applying Filters...
menu
    • menu
    EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

    Virtual Booth

    Contact Supplier

    SPI Pharma has been solving formulation challenges using superior functional materials.

    Virtual Booth

    Contact Supplier

    Interquim comes from an international group of 50 companies active in the pharma, hospital, diagnostics, fine chemicals & feed sectors.

    Virtual Booth

    Contact Supplier

    Cohance Lifesciences, offers full range of CDMO services for small molecule APIs, intermediates, ADCs, Pellets and Formulations.

    Virtual Booth

    Contact Supplier

    FAMAR CDMO- From early development to commercial manufacturing.

    Virtual Booth

    Contact Supplier

    Polfa Tarchomin is a leading Polish pharmaceutical company with 200 year tradition in manufacture and sale of pharmaceutical products.

    Virtual Booth

    Contact Supplier

    Menu

    94062-52-9

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    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