About [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid
[(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid (PubChem CID 142596537) has the molecular formula C19H23BF2N2O5
and a molecular weight of 408.21 g/mol. Its IUPAC name is [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid.
Molecular Properties
| Compound Name | [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid |
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| PubChem CID | 142596537 |
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| Molecular Formula | C19H23BF2N2O5 |
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| Molecular Weight | 408.21 g/mol |
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| Exact Mass | 408.17 |
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| IUPAC Name | [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid |
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| SMILES | C=C(F)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)CC2 |
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| InChI | InChI=1S/C19H23BF2N2O5/c1-12(21)17(25)24-15-6-8-19(24,9-7-15)11-29-18(26)23-16(20(27)28)10-13-2-4-14(22)5-3-13/h2-5,15-16,27-28H,1,6-11H2,(H,23,26)/t15?,16-,19?/m0/s1 |
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| InChIKey | UYDSWBWICCLQLQ-WUJZJPHMSA-N |
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| XLogP | 1.48 |
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| TPSA | 99.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 408.21 |
| LogP ≤ 5 | 1.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid (CID 142596537) is [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid is C=C(F)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)CC2.
What is the InChIKey of [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid?
The InChIKey is UYDSWBWICCLQLQ-WUJZJPHMSA-N. The full InChI is InChI=1S/C19H23BF2N2O5/c1-12(21)17(25)24-15-6-8-19(24,9-7-15)11-29-18(26)23-16(20(27)28)10-13-2-4-14(22)5-3-13/h2-5,15-16,27-28H,1,6-11H2,(H,23,26)/t15?,16-,19?/m0/s1.
What are the key properties of [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid?
[(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid has a molecular weight of 408.21 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 142596537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).