About [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid
[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid (PubChem CID 164626121) has the molecular formula C26H24BFN2O7
and a molecular weight of 506.30 g/mol. Its IUPAC name is [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid.
Molecular Properties
| Compound Name | [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid |
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| PubChem CID | 164626121 |
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| Molecular Formula | C26H24BFN2O7 |
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| Molecular Weight | 506.30 g/mol |
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| Exact Mass | 506.17 |
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| IUPAC Name | [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid |
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| SMILES | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(COC(=O)c4cccc(B(O)O)c4)cc3)c(F)c2)C(=O)O1 |
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| InChI | InChI=1S/C26H24BFN2O7/c1-16(31)29-13-22-14-30(26(33)37-22)21-9-10-23(24(28)12-21)18-7-5-17(6-8-18)15-36-25(32)19-3-2-4-20(11-19)27(34)35/h2-12,22,34-35H,13-15H2,1H3,(H,29,31)/t22-/m0/s1 |
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| InChIKey | HWYVOXNKARDNHT-QFIPXVFZSA-N |
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| XLogP | 1.99 |
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| TPSA | 125.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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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 | 506.30 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid (CID 164626121) is [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(COC(=O)c4cccc(B(O)O)c4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid?
The InChIKey is HWYVOXNKARDNHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24BFN2O7/c1-16(31)29-13-22-14-30(26(33)37-22)21-9-10-23(24(28)12-21)18-7-5-17(6-8-18)15-36-25(32)19-3-2-4-20(11-19)27(34)35/h2-12,22,34-35H,13-15H2,1H3,(H,29,31)/t22-/m0/s1.
What are the key properties of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid?
[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid has a molecular weight of 506.30 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 164626121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).