About (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
(5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400109) has the molecular formula C19H21BFN3O5
and a molecular weight of 401.20 g/mol. Its IUPAC name is (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
Molecular Properties
| Compound Name | (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate |
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| PubChem CID | 145400109 |
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| Molecular Formula | C19H21BFN3O5 |
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| Molecular Weight | 401.20 g/mol |
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| Exact Mass | 401.16 |
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| IUPAC Name | (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate |
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| SMILES | Cc1c(C(=O)N[C@H](C(=O)OCc2ncc(F)cn2)C(C)C)ccc2c1B(O)OC2 |
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| InChI | InChI=1S/C19H21BFN3O5/c1-10(2)17(19(26)28-9-15-22-6-13(21)7-23-15)24-18(25)14-5-4-12-8-29-20(27)16(12)11(14)3/h4-7,10,17,27H,8-9H2,1-3H3,(H,24,25)/t17-/m0/s1 |
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| InChIKey | VQJSQUJOIQFKIS-KRWDZBQOSA-N |
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| XLogP | 0.64 |
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| TPSA | 110.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 401.20 |
| LogP ≤ 5 | 0.64 |
| H-Bond Donors ≤ 5 | 2 |
| 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 (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400109) is (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCc2ncc(F)cn2)C(C)C)ccc2c1B(O)OC2.
What is the InChIKey of (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is VQJSQUJOIQFKIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21BFN3O5/c1-10(2)17(19(26)28-9-15-22-6-13(21)7-23-15)24-18(25)14-5-4-12-8-29-20(27)16(12)11(14)3/h4-7,10,17,27H,8-9H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
(5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 401.20 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoropyrimidin-2-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).