About tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 166107615) has the molecular formula C22H32ClF3N2O3S
and a molecular weight of 497.02 g/mol. Its IUPAC name is tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate |
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| PubChem CID | 166107615 |
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| Molecular Formula | C22H32ClF3N2O3S |
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| Molecular Weight | 497.02 g/mol |
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| Exact Mass | 496.18 |
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| IUPAC Name | tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CC(F)(F)C(CCO)(NSC(C)(C)C)C1Cc1cccc(Cl)c1F |
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| InChI | InChI=1S/C22H32ClF3N2O3S/c1-19(2,3)31-18(30)28-13-22(25,26)21(10-11-29,27-32-20(4,5)6)16(28)12-14-8-7-9-15(23)17(14)24/h7-9,16,27,29H,10-13H2,1-6H3 |
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| InChIKey | XAIPKOCXVHBJBS-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 61.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.02 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 166107615) is tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C(CCO)(NSC(C)(C)C)C1Cc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is XAIPKOCXVHBJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF3N2O3S/c1-19(2,3)31-18(30)28-13-22(25,26)21(10-11-29,27-32-20(4,5)6)16(28)12-14-8-7-9-15(23)17(14)24/h7-9,16,27,29H,10-13H2,1-6H3.
What are the key properties of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 497.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166107615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).