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    CAS 361440-67-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 361440-67-7, (1s,3s,5s)-tert-butyl 3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate, Tert-butyl (1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate, (1s,3s,5s)-2-boc-2-azabicyclo[3.1.0]hexane-3-carboxamide, 1523348-12-0, (1s,3s,5s)-2-boc-2-azabicyclo-[3.1.0]hexane-3-carboxamide
    Molecular Formula
    C11H18N2O3
    Molecular Weight
    226.27  g/mol
    InChI Key
    VLAGXRRGXCNITB-FXQIFTODSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
    2.1.2 InChI
    InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1
    2.1.3 InChI Key
    VLAGXRRGXCNITB-FXQIFTODSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1C2CC2CC1C(=O)N
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1[C@H]2C[C@H]2C[C@H]1C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 361440-67-7

    2. (1s,3s,5s)-tert-butyl 3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

    3. Tert-butyl (1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

    4. (1s,3s,5s)-2-boc-2-azabicyclo[3.1.0]hexane-3-carboxamide

    5. 1523348-12-0

    6. (1s,3s,5s)-2-boc-2-azabicyclo-[3.1.0]hexane-3-carboxamide

    7. Rel-(1s,3s,5s)-tert-butyl 3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

    8. 2-azabicyclo[3.1.0]hexane-2-carboxylic Acid, 3-(aminocarbonyl)-, 1,1-dimethylethyl Ester, (1s,3s,5s)-

    9. Schembl3508700

    10. Dtxsid40679951

    11. Mfcd13151933

    12. Zinc66348872

    13. Akos015901870

    14. Ds-1892

    15. Ac-24666

    16. Da-17981

    17. Am20090694

    18. Cs-0030786

    19. J3.509.417b

    20. P19739

    21. 440a677

    22. W-202501

    23. (1s,3s,5s)-2-boc-3-carbamoyl-2-azabicyclo[3.1.0]hexane

    24. (1beta,5beta)-3alpha-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylic Acid Tert-butyl Ester

    25. (1s,3s,5s)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic Acid, 1,1-dimethylethyl Ester

    26. (1s,3s,5s)-3-aminocarbonyl-2-azabicyclo[3.1.0]hexane-2-carboxylic Acid, 1,1-dimethylethyl Ester

    2.3 Create Date
    2011-05-17
    3 Chemical and Physical Properties
    Molecular Weight 226.27 g/mol
    Molecular Formula C11H18N2O3
    XLogP30.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass226.13174244 g/mol
    Monoisotopic Mass226.13174244 g/mol
    Topological Polar Surface Area72.6 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity335
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1