About tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate
tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate (PubChem CID 58703265) has the molecular formula C23H23F3N2O5S2
and a molecular weight of 528.57 g/mol. Its IUPAC name is tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate |
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| PubChem CID | 58703265 |
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| Molecular Formula | C23H23F3N2O5S2 |
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| Molecular Weight | 528.57 g/mol |
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| Exact Mass | 528.10 |
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| IUPAC Name | tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1(C)c1ccccc1 |
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| InChI | InChI=1S/C23H23F3N2O5S2/c1-20(2,3)32-19(29)22(13-21(22,4)14-8-6-5-7-9-14)28-35(30,31)18-11-10-16(34-18)15-12-17(33-27-15)23(24,25)26/h5-12,28H,13H2,1-4H3/t21?,22-/m1/s1 |
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| InChIKey | ZZXBMKWYCIGQIU-FOIFJWKZSA-N |
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| XLogP | 5.14 |
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| TPSA | 98.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.57 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate (CID 58703265) is tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1(C)c1ccccc1.
What is the InChIKey of tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?
The InChIKey is ZZXBMKWYCIGQIU-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H23F3N2O5S2/c1-20(2,3)32-19(29)22(13-21(22,4)14-8-6-5-7-9-14)28-35(30,31)18-11-10-16(34-18)15-12-17(33-27-15)23(24,25)26/h5-12,28H,13H2,1-4H3/t21?,22-/m1/s1.
What are the key properties of tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?
tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-2-methyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 58703265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).