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    Technical details about CAS 1153949-11-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1153949-11-1

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    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: 1153949-11-1, 1-boc-3-(cyanomethylene)azetidine, Tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate, 1-(tert-butoxycarbonyl)-3-(cyanomethylene)azetidine, Mfcd12761241, Tert-butyl3-(cyanomethylene)azetidine-1-carboxylate
    Molecular Formula
    C10H14N2O2
    Molecular Weight
    194.23  g/mol
    InChI Key
    BESFCRTTXQYNBW-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3
    2.1.3 InChI Key
    BESFCRTTXQYNBW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CC(=CC#N)C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1153949-11-1

    2. 1-boc-3-(cyanomethylene)azetidine

    3. Tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate

    4. 1-(tert-butoxycarbonyl)-3-(cyanomethylene)azetidine

    5. Mfcd12761241

    6. Tert-butyl3-(cyanomethylene)azetidine-1-carboxylate

    7. Schembl344121

    8. Dtxsid40671859

    9. Bcp07281

    10. Zinc72204040

    11. Akos015940382

    12. Am80934

    13. Pb13560

    14. Ac-31676

    15. Ds-16302

    16. Sy039807

    17. B5217

    18. Cs-0042764

    19. Ft-0738563

    20. T-butyl 3-(cyanomethylene)azetidine-1-carboxylate

    21. Tert-butyl 3-cyanomethyleneazetidine-1-carboxylate

    22. Tert-butyl-3-(cyanomethylene)azetidine-1-carboxylate

    23. 3-(cyanomethylene)-1-azetidinecarboxylic Acid Tert-butyl Ester

    24. 3-(cyanomethylene)azetidine-1-carboxylic Acid Tert-butyl Ester

    25. 3-cyanomethylene-azetidine-1-carboxylic Acid Tert-butyl Ester

    26. 1-azetidinecarboxylic Acid, 3-(cyanomethylene)-, 1,1-dimethylethyl Ester

    2.3 Create Date
    2010-06-21
    3 Chemical and Physical Properties
    Molecular Weight 194.23 g/mol
    Molecular Formula C10H14N2O2
    XLogP30.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass194.105527694 g/mol
    Monoisotopic Mass194.105527694 g/mol
    Topological Polar Surface Area53.3 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity309
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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