About tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate (PubChem CID 162549675) has the molecular formula C27H27F6NO4
and a molecular weight of 543.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate |
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| PubChem CID | 162549675 |
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| Molecular Formula | C27H27F6NO4 |
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| Molecular Weight | 543.50 g/mol |
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| Exact Mass | 543.18 |
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| IUPAC Name | tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate |
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| SMILES | C=C(O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CCC(=O)N1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H27F6NO4/c1-16(18-13-20(26(28,29)30)15-21(14-18)27(31,32)33)37-17(2)25(19-9-7-6-8-10-19)12-11-22(35)34(25)23(36)38-24(3,4)5/h6-10,13-16H,2,11-12H2,1,3-5H3/t16-,25-/m1/s1 |
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| InChIKey | OWMXFOGNLMCYOP-PUAOIOHZSA-N |
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| XLogP | 7.77 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.50 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate (CID 162549675) is tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate is C=C(O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is OWMXFOGNLMCYOP-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H27F6NO4/c1-16(18-13-20(26(28,29)30)15-21(14-18)27(31,32)33)37-17(2)25(19-9-7-6-8-10-19)12-11-22(35)34(25)23(36)38-24(3,4)5/h6-10,13-16H,2,11-12H2,1,3-5H3/t16-,25-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 543.50 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162549675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).