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    CAS 229613-93-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 229613-93-8, (3ar,4r,6s,6as)-methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate, Methyl (3ar,4r,6s,6as)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,2]oxazole-6-carboxylate, (3ar,4r,6s,6as)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-4h-cy, (1s-4r)-4-[[(1,1-dimethylethoxy)carbonyl]amino]- 2-cyclopentene-1-carboxylic acid methyl ester, 4h-cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, methyl ester, (3ar,4r,6s,6as)-
    Molecular Formula
    C18H30N2O5
    Molecular Weight
    354.4  g/mol
    InChI Key
    WYUYCGDXMIJIAZ-KYEXWDHISA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
    2.1.2 InChI
    InChI=1S/C18H30N2O5/c1-7-10(8-2)14-13-12(19-17(22)24-18(3,4)5)9-11(16(21)23-6)15(13)25-20-14/h10-13,15H,7-9H2,1-6H3,(H,19,22)/t11-,12+,13+,15+/m0/s1
    2.1.3 InChI Key
    WYUYCGDXMIJIAZ-KYEXWDHISA-N
    2.1.4 Canonical SMILES
    CCC(CC)C1=NOC2C1C(CC2C(=O)OC)NC(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    CCC(CC)C1=NO[C@H]2[C@@H]1[C@@H](C[C@@H]2C(=O)OC)NC(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 229613-93-8

    2. (3ar,4r,6s,6as)-methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

    3. Methyl (3ar,4r,6s,6as)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,2]oxazole-6-carboxylate

    4. (3ar,4r,6s,6as)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-4h-cy

    5. (1s-4r)-4-[[(1,1-dimethylethoxy)carbonyl]amino]- 2-cyclopentene-1-carboxylic Acid Methyl Ester

    6. 4h-cyclopent[d]isoxazole-6-carboxylic Acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, Methyl Ester, (3ar,4r,6s,6as)-

    7. Schembl4422623

    8. Amy12355

    9. Mfcd18206350

    10. Zinc38986725

    11. Akos015924519

    12. Ds-9684

    13. Db-102249

    14. Cs-0163047

    15. A21354

    16. F15272

    17. (+)-methyl (3ar,4r,6s,6as)-4-[(tert-butoxycarbonyl)-amino]-3-(1-ethylpropyl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

    18. (3ar,4r,6s,6as)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-4h-cyclopent[d]isoxazole-6-carboxylic Acid Methyl Ester

    19. (3ar,4r,6s,6as)-methyl 4-boc-amino-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

    20. (3ar,4r,6s,6as)-methyl4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

    21. 3-(1-ethylpropyl)-4alpha-(tert-butoxycarbonylamino)-4,5,6,6aalpha-tetrahydro-3aalphah-cyclopenta[d]isoxazole-6alpha-carboxylic Acid Methyl Ester

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 354.4 g/mol
    Molecular Formula C18H30N2O5
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass354.21547206 g/mol
    Monoisotopic Mass354.21547206 g/mol
    Topological Polar Surface Area86.2 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity536
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1