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    CAS 365997-33-7

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    CAS 365997-33-7
    Also known as: 365997-33-7, Ethyl (1s,3r,4r)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate, (1s,3r,4r)-ethyl 3-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexanecarboxylate, Ethyl (1s,3r,4r)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylate, Schembl740803, Mfcd23106245
    Molecular Formula
    C14H25NO5
    Molecular Weight
    287.35  g/mol
    InChI Key
    YFFMJGAVWORNIZ-HBNTYKKESA-N
    1 2D Structure

    CAS 365997-33-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (1S,3R,4R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
    2.1.2 InChI
    InChI=1S/C14H25NO5/c1-5-19-12(17)9-6-7-11(16)10(8-9)15-13(18)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,15,18)/t9-,10+,11+/m0/s1
    2.1.3 InChI Key
    YFFMJGAVWORNIZ-HBNTYKKESA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1CCC(C(C1)NC(=O)OC(C)(C)C)O
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@H]1CC[C@H]([C@@H](C1)NC(=O)OC(C)(C)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 365997-33-7

    2. Ethyl (1s,3r,4r)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

    3. (1s,3r,4r)-ethyl 3-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexanecarboxylate

    4. Ethyl (1s,3r,4r)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylate

    5. Schembl740803

    6. Mfcd23106245

    7. Zinc95743356

    8. Pb38281

    9. Ethyl (1s,3r,4r)-3-(tert-butoxycarbonylamino)-4-hydroxycyclohexane-1-carboxylate

    10. Ac-30637

    11. As-34208

    12. Cs-0049571

    13. (1s,3r,4r)-3-(boc-amino)-4-hydroxycyclohexanecarboxylic Acid Ethyl Ester

    14. (1s,3r,4r)-ethyl 3-(tert-butoxycarbonylamino)-4-hydroxycyclohexanecarboxylate

    15. (1s,3r,4r)-ethyl3-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexanecarboxylate

    2.3 Create Date
    2012-08-20
    3 Chemical and Physical Properties
    Molecular Weight 287.35 g/mol
    Molecular Formula C14H25NO5
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass287.17327290 g/mol
    Monoisotopic Mass287.17327290 g/mol
    Topological Polar Surface Area84.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity350
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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