prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C20H28F3NO5Si — CID 67308440

IUPACprop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESC=CCOC(=O)C1=C2[C@@H](OC)CCC[C@@H]2[C@@H]2[C@@H]([C@H](O[Si](C)(C)C)C(F)(F)F)C(=O)N12
InChIInChI=1S/C20H28F3NO5Si/c1-6-10-28-19(26)16-13-11(8-7-9-12(13)27-2)15-14(18(25)24(15)16)17(20(21,22)23)29-30(3,4)5/h6,11-12,14-15,17H,1,7-10H2,2-5H3/t11-,12-,14-,15+,17-/m0/s1
InChIKeyZYLSBLYUICYCDL-RPVAFNKOSA-N
MW447.53 g/mol
LogP3.41
Rot. Bonds7

About prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 67308440) has the molecular formula C20H28F3NO5Si and a molecular weight of 447.53 g/mol. Its IUPAC name is prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-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)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID67308440
Molecular FormulaC20H28F3NO5Si
Molecular Weight447.53 g/mol
Exact Mass447.17
IUPAC Nameprop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESC=CCOC(=O)C1=C2[C@@H](OC)CCC[C@@H]2[C@@H]2[C@@H]([C@H](O[Si](C)(C)C)C(F)(F)F)C(=O)N12
InChIInChI=1S/C20H28F3NO5Si/c1-6-10-28-19(26)16-13-11(8-7-9-12(13)27-2)15-14(18(25)24(15)16)17(20(21,22)23)29-30(3,4)5/h6,11-12,14-15,17H,1,7-10H2,2-5H3/t11-,12-,14-,15+,17-/m0/s1
InChIKeyZYLSBLYUICYCDL-RPVAFNKOSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-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)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 67308440) is prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-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)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-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)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is C=CCOC(=O)C1=C2[C@@H](OC)CCC[C@@H]2[C@@H]2[C@@H]([C@H](O[Si](C)(C)C)C(F)(F)F)C(=O)N12.
What is the InChIKey of prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is ZYLSBLYUICYCDL-RPVAFNKOSA-N. The full InChI is InChI=1S/C20H28F3NO5Si/c1-6-10-28-19(26)16-13-11(8-7-9-12(13)27-2)15-14(18(25)24(15)16)17(20(21,22)23)29-30(3,4)5/h6,11-12,14-15,17H,1,7-10H2,2-5H3/t11-,12-,14-,15+,17-/m0/s1.
What are the key properties of prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 67308440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).