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    CAS 259217-95-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 259217-95-3, 213316-49-5, Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, ethyl ester, (1r,2s)-, (1r,2s)-rel-ethyl 1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate, (1r,2s)-1-boc-amino-2-vinylcyclopropanecarboxylic acid ethyl ester, Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, ethyl ester, (1r,2s)-rel-
    Molecular Formula
    C13H21NO4
    Molecular Weight
    255.31  g/mol
    InChI Key
    MUWAMLYKLZSGPE-NOZJJQNGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
    2.1.2 InChI
    InChI=1S/C13H21NO4/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,16)/t9-,13-/m1/s1
    2.1.3 InChI Key
    MUWAMLYKLZSGPE-NOZJJQNGSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1(CC1C=C)NC(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@]1(C[C@H]1C=C)NC(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 259217-95-3

    2. 213316-49-5

    3. Cyclopropanecarboxylic Acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, Ethyl Ester, (1r,2s)-

    4. (1r,2s)-rel-ethyl 1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate

    5. (1r,2s)-1-boc-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

    6. Cyclopropanecarboxylic Acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, Ethyl Ester, (1r,2s)-rel-

    7. (1r,2s)-ethyl 1-(boc-amino)-2-vinylcyclopropanecarboxylate

    8. (1r,2s)-ethyl 1-(tert-butoxycarbonylamino)-2-vinylcyclopropanecarboxylate

    9. Ethyl (1r,2s)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

    10. (1r,2s)-ethyl1-(tert-butoxycarbonylamino)-2-vinylcyclopropanecarboxylate

    11. (1r,2s) Boc-amino-2-vinylcyclopropane-oet

    12. Schembl329900

    13. Dtxsid90943891

    14. Cs-b0183

    15. Cs-d0619

    16. Mfcd06795881

    17. Zinc38339232

    18. Akos015843308

    19. Akos015900767

    20. Ac-5306

    21. Ds-3850

    22. (1r,2s)-1-[[(tert-butoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic Acid Ethyl Ester

    23. Ethyl (1r,2s)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropane-1-carboxylate

    24. Ac-22420

    25. Am807713

    26. E80386

    27. 217b953

    28. A847968

    29. A911544

    30. J-500323

    31. (1r,2s)n-boc-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

    32. (1r,2 S) N-boc-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

    33. (1r,2s) N-boc-1 -amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

    34. (1r,2s) N-boc-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

    35. (1r,2s)n-boc-1-amino-2-vinylcyclopropane Carboxylic Acid Ethyl Ester

    36. Ethyl 1(r)-tert-butoxycarbonylamino-2(s)-vinylcyclopropanecarboxylate

    37. N-boc (1r,2s)-1-amino-2-vinylcyclopropanecarbox-ylic Acid Ethyl Ester

    38. N-boc-(1r,2 S)-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

    39. N-boc-(1r,2s)-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

    40. (1r,2s)-1-tert-butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic Acid Ethyl Ester

    41. (1r,2s)-rel-ethyl1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate

    42. 1(r)-tert-butoxycarbonylamino-2(s)-vinyl-cyclopropanecarboxylic Acid Ethyl Ester

    43. Ethyl (1r,2s)-1-(tert-butoxycarbonylamino)-2-vinyl-cyclopropane-1-carboxylate

    44. Ethyl 1-{[tert-butoxy(hydroxy)methylidene]amino}-2-ethenylcyclopropane-1-carboxylate

    45. Ethyl=(1r,2s)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropane-1-carboxylate

    46. Cyclopropanecarboxylic Acid,1-((1,1-dimethylethoxy)carbonylamino)-2-ethenyl-,ethyl Ester,(1r,2s)-

    47. Cyclopropanecarboxylic Acid,1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-,ethyl Ester,(1r,2s)-

    48. Cyclopropanecarboxylic Acid,1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-,ethyl Ester,(1r,2s)-rel-

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 255.31 g/mol
    Molecular Formula C13H21NO4
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass255.14705815 g/mol
    Monoisotopic Mass255.14705815 g/mol
    Topological Polar Surface Area64.6 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity359
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1