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    CAS 365998-36-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 365998-36-3, Tert-butyl n-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate, Carbamic acid, n-[(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl ester, (5h-pyrrolo[3,4-d]thiazole-5-carboxylic acid,2-[[[(1r,2s,5s)-2-[[(5-chloro-1h-indol-2-yl)carbonyl]amino]-5-[(dimethylamino)carbonyl]cyclohexyl]amino]carbonyl]-4,6-dihydro-,1,1-dimethylethyl ester, Mfcd22190570, Tert-butyl [(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
    Molecular Formula
    C14H27N3O3
    Molecular Weight
    285.38  g/mol
    InChI Key
    JCHIBKSSZNWERE-GARJFASQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
    2.1.2 InChI
    InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5/h9-11H,6-8,15H2,1-5H3,(H,16,19)/t9-,10-,11+/m0/s1
    2.1.3 InChI Key
    JCHIBKSSZNWERE-GARJFASQSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC1CC(CCC1N)C(=O)N(C)C
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@@H]1N)C(=O)N(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 365998-36-3

    2. Tert-butyl N-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate

    3. Carbamic Acid, N-[(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl Ester

    4. (5h-pyrrolo[3,4-d]thiazole-5-carboxylic Acid,2-[[[(1r,2s,5s)-2-[[(5-chloro-1h-indol-2-yl)carbonyl]amino]-5-[(dimethylamino)carbonyl]cyclohexyl]amino]carbonyl]-4,6-dihydro-,1,1-dimethylethyl Ester

    5. Mfcd22190570

    6. Tert-butyl [(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate

    7. Schembl4089866

    8. Dtxsid40677331

    9. Amy34046

    10. Zinc138693248

    11. Ac-30307

    12. As-75483

    13. Cs-0054366

    14. Ert-butyl (1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexylcarbamate

    15. Tert-butyl((1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamate

    16. Tert-butyl(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexylcarbamate

    17. (1s,2r,4s)-n2-(tert-butoxycarbonyl)-4-(n,n-dimethylcarbamoyl)-1,2-cyclohexanediamine

    18. [(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamic Acid Tert-butyl Ester

    19. Tert-butyl ((1r,2s,5s)-2-amino-5-((dimethylamino)carbonyl)cyclohexyl)carbamate

    20. N-[(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-carbamic Acid, 1,1-dimethylethyl Ester

    2.3 Create Date
    2010-10-18
    3 Chemical and Physical Properties
    Molecular Weight 285.38 g/mol
    Molecular Formula C14H27N3O3
    XLogP30.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass285.20524173 g/mol
    Monoisotopic Mass285.20524173 g/mol
    Topological Polar Surface Area84.7 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity363
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1