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

C17H22FNO5 — CID 58333720

IUPACprop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-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)CF)C(=O)N12
InChIInChI=1S/C17H22FNO5/c1-3-7-24-17(22)15-12-9(5-4-6-11(12)23-2)14-13(10(20)8-18)16(21)19(14)15/h3,9-11,13-14,20H,1,4-8H2,2H3/t9-,10+,11-,13+,14+/m0/s1
InChIKeyWJBCMMXRMOABRB-FUVSOYRFSA-N
MW339.36 g/mol
LogP0.96
Rot. Bonds6

About prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-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-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 58333720) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-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-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID58333720
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Nameprop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-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)CF)C(=O)N12
InChIInChI=1S/C17H22FNO5/c1-3-7-24-17(22)15-12-9(5-4-6-11(12)23-2)14-13(10(20)8-18)16(21)19(14)15/h3,9-11,13-14,20H,1,4-8H2,2H3/t9-,10+,11-,13+,14+/m0/s1
InChIKeyWJBCMMXRMOABRB-FUVSOYRFSA-N
XLogP0.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-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-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 58333720) is prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-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-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-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-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-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](OC)CCC[C@@H]2[C@@H]2[C@@H]([C@H](O)CF)C(=O)N12.
What is the InChIKey of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is WJBCMMXRMOABRB-FUVSOYRFSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-3-7-24-17(22)15-12-9(5-4-6-11(12)23-2)14-13(10(20)8-18)16(21)19(14)15/h3,9-11,13-14,20H,1,4-8H2,2H3/t9-,10+,11-,13+,14+/m0/s1.
What are the key properties of prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-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-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,5S,8aS,8bR)-1-[(1S)-2-fluoro-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 58333720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).