About [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate (PubChem CID 86293034) has the molecular formula C26H28FN3O7
and a molecular weight of 513.52 g/mol. Its IUPAC name is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate.
Molecular Properties
| Compound Name | [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate |
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| PubChem CID | 86293034 |
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| Molecular Formula | C26H28FN3O7 |
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| Molecular Weight | 513.52 g/mol |
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| Exact Mass | 513.19 |
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| IUPAC Name | [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate |
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| SMILES | CCOC(=O)N(C[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O)c1ccc(N2CCOCC2)c(F)c1 |
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| InChI | InChI=1S/C26H28FN3O7/c1-3-36-26(34)29(18-8-9-23(22(27)14-18)28-10-12-35-13-11-28)15-19(37-17(2)31)16-30-24(32)20-6-4-5-7-21(20)25(30)33/h4-9,14,19H,3,10-13,15-16H2,1-2H3/t19-/m1/s1 |
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| InChIKey | SVOSGQHNQMBGRF-LJQANCHMSA-N |
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| XLogP | 2.85 |
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| TPSA | 105.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.52 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate (CID 86293034) is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate is CCOC(=O)N(C[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
The InChIKey is SVOSGQHNQMBGRF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28FN3O7/c1-3-36-26(34)29(18-8-9-23(22(27)14-18)28-10-12-35-13-11-28)15-19(37-17(2)31)16-30-24(32)20-6-4-5-7-21(20)25(30)33/h4-9,14,19H,3,10-13,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate?
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate has a molecular weight of 513.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate is sourced from PubChem (CID 86293034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).