About tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate (PubChem CID 134281975) has the molecular formula C25H29FN2O5S
and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 134281975 |
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| Molecular Formula | C25H29FN2O5S |
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| Molecular Weight | 488.58 g/mol |
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| Exact Mass | 488.18 |
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| IUPAC Name | tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC[C@@H]1C(OS(C)(=O)=O)C(c1ccc(C#N)cc1)c1cccc(F)c1 |
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| InChI | InChI=1S/C25H29FN2O5S/c1-25(2,3)32-24(29)28-14-6-9-21(28)23(33-34(4,30)31)22(19-7-5-8-20(26)15-19)18-12-10-17(16-27)11-13-18/h5,7-8,10-13,15,21-23H,6,9,14H2,1-4H3/t21-,22?,23?/m1/s1 |
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| InChIKey | TURQMIZSGPJOOG-DDRJZQQSSA-N |
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| XLogP | 4.57 |
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| TPSA | 96.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 488.58 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate (CID 134281975) is tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(OS(C)(=O)=O)C(c1ccc(C#N)cc1)c1cccc(F)c1.
What is the InChIKey of tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is TURQMIZSGPJOOG-DDRJZQQSSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-25(2,3)32-24(29)28-14-6-9-21(28)23(33-34(4,30)31)22(19-7-5-8-20(26)15-19)18-12-10-17(16-27)11-13-18/h5,7-8,10-13,15,21-23H,6,9,14H2,1-4H3/t21-,22?,23?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134281975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).