prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C29H45FN2O6Si — CID 139781634

IUPACprop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESC=CCOC(=O)C1=C2[C@@H](CN(CCF)C(=O)OCC=C)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C29H45FN2O6Si/c1-9-16-36-27(34)25-23-20(18-31(15-14-30)28(35)37-17-10-2)12-11-13-21(23)24-22(26(33)32(24)25)19(3)38-39(7,8)29(4,5)6/h9-10,19-22,24H,1-2,11-18H2,3-8H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyZXBGFPLOIDEASM-WKKMNAASSA-N
MW564.77 g/mol
LogP5.23
Rot. Bonds12

About prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 139781634) has the molecular formula C29H45FN2O6Si and a molecular weight of 564.77 g/mol. Its IUPAC name is prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID139781634
Molecular FormulaC29H45FN2O6Si
Molecular Weight564.77 g/mol
Exact Mass564.30
IUPAC Nameprop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESC=CCOC(=O)C1=C2[C@@H](CN(CCF)C(=O)OCC=C)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C29H45FN2O6Si/c1-9-16-36-27(34)25-23-20(18-31(15-14-30)28(35)37-17-10-2)12-11-13-21(23)24-22(26(33)32(24)25)19(3)38-39(7,8)29(4,5)6/h9-10,19-22,24H,1-2,11-18H2,3-8H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyZXBGFPLOIDEASM-WKKMNAASSA-N
XLogP5.23
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The IUPAC name of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 139781634) is prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The canonical SMILES for prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is C=CCOC(=O)C1=C2[C@@H](CN(CCF)C(=O)OCC=C)CCC[C@@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is ZXBGFPLOIDEASM-WKKMNAASSA-N. The full InChI is InChI=1S/C29H45FN2O6Si/c1-9-16-36-27(34)25-23-20(18-31(15-14-30)28(35)37-17-10-2)12-11-13-21(23)24-22(26(33)32(24)25)19(3)38-39(7,8)29(4,5)6/h9-10,19-22,24H,1-2,11-18H2,3-8H3/t19-,20-,21+,22-,24-/m1/s1.
What are the key properties of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 564.77 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[[2-fluoroethyl(prop-2-enoxycarbonyl)amino]methyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 139781634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).