About tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate (PubChem CID 166463350) has the molecular formula C29H35FN2O7S
and a molecular weight of 574.67 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate |
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| PubChem CID | 166463350 |
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| Molecular Formula | C29H35FN2O7S |
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| Molecular Weight | 574.67 g/mol |
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| Exact Mass | 574.21 |
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| IUPAC Name | tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate |
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| SMILES | CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)c1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C29H35FN2O7S/c1-28(2,3)38-26(33)19-37-21-11-10-12-22(16-21)40(35,36)32-18-20(17-31(7)27(34)39-29(4,5)6)15-25(32)23-13-8-9-14-24(23)30/h8-16,18H,17,19H2,1-7H3 |
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| InChIKey | UWPOENZJXUCXRS-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 104.14 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.67 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate (CID 166463350) is tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
The InChIKey is UWPOENZJXUCXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O7S/c1-28(2,3)38-26(33)19-37-21-11-10-12-22(16-21)40(35,36)32-18-20(17-31(7)27(34)39-29(4,5)6)15-25(32)23-13-8-9-14-24(23)30/h8-16,18H,17,19H2,1-7H3.
What are the key properties of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate has a molecular weight of 574.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate is sourced from PubChem (CID 166463350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).