About [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67089524) has the molecular formula C18H28F3NO3Si
and a molecular weight of 391.51 g/mol. Its IUPAC name is [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid |
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| PubChem CID | 67089524 |
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| Molecular Formula | C18H28F3NO3Si |
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| Molecular Weight | 391.51 g/mol |
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| Exact Mass | 391.18 |
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| IUPAC Name | [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid |
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| SMILES | C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)O |
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| InChI | InChI=1S/C18H28F3NO3Si/c1-12(13-7-9-14(10-8-13)18(19,20)21)15(22-16(23)24)11-25-26(5,6)17(2,3)4/h7-10,12,15,22H,11H2,1-6H3,(H,23,24)/t12-,15+/m0/s1 |
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| InChIKey | IFLLWNFIQWOLPC-SWLSCSKDSA-N |
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| XLogP | 5.47 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 391.51 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
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 [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67089524) is [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)O.
What is the InChIKey of [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is IFLLWNFIQWOLPC-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H28F3NO3Si/c1-12(13-7-9-14(10-8-13)18(19,20)21)15(22-16(23)24)11-25-26(5,6)17(2,3)4/h7-10,12,15,22H,11H2,1-6H3,(H,23,24)/t12-,15+/m0/s1.
What are the key properties of [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 391.51 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67089524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).