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    CAS 1416134-48-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1416134-48-9, Avibactam impurity 9, Avibactam int 1, Ethyl (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid, (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxylic acid ethyl ester ethanedioate, (2s,5r)-5-((phenylmethoxy)amino)-2-piperidinecarboxylic acid ethyl ester ethanedioate
    Molecular Formula
    C17H24N2O7
    Molecular Weight
    368.4  g/mol
    InChI Key
    PYUXATUBICTSNB-DFQHDRSWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
    2.1.2 InChI
    InChI=1S/C15H22N2O3.C2H2O4/c1-2-19-15(18)14-9-8-13(10-16-14)17-20-11-12-6-4-3-5-7-12;3-1(4)2(5)6/h3-7,13-14,16-17H,2,8-11H2,1H3;(H,3,4)(H,5,6)/t13-,14+;/m1./s1
    2.1.3 InChI Key
    PYUXATUBICTSNB-DFQHDRSWSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1CCC(CN1)NOCC2=CC=CC=C2.C(=O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@@H]1CC[C@H](CN1)NOCC2=CC=CC=C2.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1416134-48-9

    2. Avibactam Impurity 9

    3. Avibactam Int 1

    4. Ethyl (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic Acid

    5. (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxylic Acid Ethyl Ester Ethanedioate

    6. (2s,5r)-5-((phenylmethoxy)amino)-2-piperidinecarboxylic Acid Ethyl Ester Ethanedioate

    7. (2s,5r)-5-methyl-5-[(benzyloxy)amino]piperidine-2-carboxylate Ethanedioate

    8. Amy9259

    9. Cs-m3476

    10. Mfcd29918783

    11. Akos027327324

    12. Ethyl (2s,5r)-5-[(benzyloxy)amino]piperidine-2-carboxylate Ethanedioate

    13. Ac-29296

    14. Ds-11356

    15. A858353

    16. (2s,5r)-ethyl5-((benzyloxy)amino)piperidine-2-carboxylateoxalate

    17. (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxylic Acid Ethyl Ester Ethanedioate;(2s,5r)-ethyl 5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 368.4 g/mol
    Molecular Formula C17H24N2O7
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count8
    Exact Mass368.15835111 g/mol
    Monoisotopic Mass368.15835111 g/mol
    Topological Polar Surface Area134 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity364
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2