Cas no 62251-96-1 ((1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid)

(1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid structure
62251-96-1 structure
Product Name:(1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid
CAS No:62251-96-1
MF:C18H25NO4
MW:319.39540553093
CID:1636647
PubChem ID:91681
Update Time:2025-04-21

(1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid
    • (1S,2S)-2-Ethyl-1-[[[(3aS,6R,7aS)-6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl]carbonyl]amino]cyclopropanecarboxylic acid
    • Cyclopropanecarboxylic acid, 2-ethyl-1-[[[(3aS,6R,7aS)-6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl]carbonyl]amino]-, (1S,2S)-
    • Cyclopropanecarboxylic acid, 2-ethyl-1-(((6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl)carbonyl)amino)-
    • Coronatine, (+)-
    • UNII-WCR4XUE8VB
    • HY-N11420
    • CS-0646203
    • Cyclopropanecarboxylic acid, 2-ethyl-1-[[(6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl)carbonyl]amino]-, [3aS-[3aalpha,4(1R*,2R*),6beta,7aalpha]]-
    • CHEBI:80730
    • Coronatine
    • Q5172198
    • (+)-coronatine
    • WCR4XUE8VB
    • (1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
    • DTXSID20977826
    • 62251-96-1
    • DA-72344
    • 2-ethyl-1-[(6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl)amino]cyclopropane-1-carboxylic acid
    • 2-ethyl-1-((6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl)amino)cyclopropane-1-carboxylic acid
    • (1S,2S)-1-(((3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl)amino)-2-ethylcyclopropane-1-carboxylic acid
    • Inchi： 1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1
    • InChI Key： FMGBNISRFNDECK-CZSBRECXSA-N
    • SMILES： OC([C@@]1(C[C@@H]1CC)NC(C1=C[C@H](CC)C[C@@H]2C(CC[C@@H]21)=O)=O)=O

Computed Properties

  • Exact Mass: 319.17845
  • Monoisotopic Mass: 319.178
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 5
  • Complexity: 582
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 83.5?2

Experimental Properties

  • Density: 1.22±0.1 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 565.2°C at 760 mmHg
  • Flash Point: 295.6°C
  • Refractive Index: 1.561
  • Solubility: Almost insoluble (0.077 g/l) (25 o C),
  • PSA: 83.47

(1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid Pricemore >>

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(1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid Related Literature

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62251-96-1 ((1S,2S)-2-ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid) Related Products

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