About [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41137349) has the molecular formula C22H18Cl3FN2O5
and a molecular weight of 515.75 g/mol. Its IUPAC name is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
Molecular Properties
| Compound Name | [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate |
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| PubChem CID | 41137349 |
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| Molecular Formula | C22H18Cl3FN2O5 |
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| Molecular Weight | 515.75 g/mol |
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| Exact Mass | 514.03 |
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| IUPAC Name | [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate |
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| SMILES | O=C(NN1C[C@H](C(=O)O[C@H](CCCl)C(=O)c2ccc(F)cc2)CC1=O)c1ccc(Cl)c(Cl)c1 |
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| InChI | InChI=1S/C22H18Cl3FN2O5/c23-8-7-18(20(30)12-1-4-15(26)5-2-12)33-22(32)14-10-19(29)28(11-14)27-21(31)13-3-6-16(24)17(25)9-13/h1-6,9,14,18H,7-8,10-11H2,(H,27,31)/t14-,18-/m1/s1 |
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| InChIKey | REDZVDFBKVCHRQ-RDTXWAMCSA-N |
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| XLogP | 4.05 |
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| TPSA | 92.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.75 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 41137349) is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is O=C(NN1C[C@H](C(=O)O[C@H](CCCl)C(=O)c2ccc(F)cc2)CC1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is REDZVDFBKVCHRQ-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H18Cl3FN2O5/c23-8-7-18(20(30)12-1-4-15(26)5-2-12)33-22(32)14-10-19(29)28(11-14)27-21(31)13-3-6-16(24)17(25)9-13/h1-6,9,14,18H,7-8,10-11H2,(H,27,31)/t14-,18-/m1/s1.
What are the key properties of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 515.75 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41137349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).