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    BUILDING BLOCK

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    Chemistry

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    Also known as: 194032-32-1, (s)-1-boc-3-methyl-[1,4]diazepane, Hexahydro-2(s)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine, Tert-butyl (3s)-3-methyl-1,4-diazepane-1-carboxylate, (s)-1-boc-3-methyl-1,4-diazepane, Mfcd09840678
    Molecular Formula
    C11H22N2O2
    Molecular Weight
    214.30  g/mol
    InChI Key
    GDTFCUXOVITPHU-VIFPVBQESA-N
    CAS 194032-32-1
    1 2D Structure

    CAS 194032-32-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
    2.1.2 InChI
    InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
    2.1.3 InChI Key
    GDTFCUXOVITPHU-VIFPVBQESA-N
    2.1.4 Canonical SMILES
    CC1CN(CCCN1)C(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    C[C@H]1CN(CCCN1)C(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 194032-32-1

    2. (s)-1-boc-3-methyl-[1,4]diazepane

    3. Hexahydro-2(s)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine

    4. Tert-butyl (3s)-3-methyl-1,4-diazepane-1-carboxylate

    5. (s)-1-boc-3-methyl-1,4-diazepane

    6. Mfcd09840678

    7. Schembl31540

    8. Cs-b1036

    9. Akos025296378

    10. Ds-10133

    11. Db-102401

    12. A880219

    13. (s)-tert-butyl3-methyl-1,4-diazepane-1-carboxylate

    14. (3s)-3alpha-methylhexahydro-1h-1,4-diazepine-1-carboxylic Acid Tert-butyl Ester

    2.3 Create Date
    2009-05-28
    3 Chemical and Physical Properties
    Molecular Weight 214.30 g/mol
    Molecular Formula C11H22N2O2
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area41.6
    Heavy Atom Count15
    Formal Charge0
    Complexity223
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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