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    CAS 1353893-22-7
    Also known as: 1353893-22-7, Tert-butyl n-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;oxalic acid;hydrate, Mfcd28899993, Ac-30308, Ds-19341, Tert-butyl {(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl}carbamate monooxalate monohydrate
    Molecular Formula
    C16H31N3O8
    Molecular Weight
    393.43  g/mol
    InChI Key
    ITHHOLNNUWAHNP-MTFBGNCFSA-N
    1 2D Structure

    CAS 1353893-22-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;oxalic acid;hydrate
    2.1.2 InChI
    InChI=1S/C14H27N3O3.C2H2O4.H2O/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;3-1(4)2(5)6;/h9-11H,6-8,15H2,1-5H3,(H,16,19);(H,3,4)(H,5,6);1H2/t9-,10-,11+;;/m0../s1
    2.1.3 InChI Key
    ITHHOLNNUWAHNP-MTFBGNCFSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC1CC(CCC1N)C(=O)N(C)C.C(=O)(C(=O)O)O.O
    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.C(=O)(C(=O)O)O.O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1353893-22-7

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

    3. Mfcd28899993

    4. Ac-30308

    5. Ds-19341

    6. Tert-butyl {(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl}carbamate Monooxalate Monohydrate

    7. C72416

    8. A906137

    9. Tert-butyl((1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamateoxalatehydrate

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

    2.3 Create Date
    2016-08-24
    3 Chemical and Physical Properties
    Molecular Weight 393.43 g/mol
    Molecular Formula C16H31N3O8
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass393.21111496 g/mol
    Monoisotopic Mass393.21111496 g/mol
    Topological Polar Surface Area160 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity435
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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