About (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one
(2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one (PubChem CID 157137050) has the molecular formula C22H39BrN2O6
and a molecular weight of 507.47 g/mol. Its IUPAC name is (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one.
Molecular Properties
| Compound Name | (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one |
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| PubChem CID | 157137050 |
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| Molecular Formula | C22H39BrN2O6 |
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| Molecular Weight | 507.47 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one |
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| SMILES | CCC[C@@H]1CC(=O)N([C@@H](CC)C(=O)O)C1.CCC[C@H]1CNC(=O)C1.CC[C@@H](Br)C(=O)O |
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| InChI | InChI=1S/C11H19NO3.C7H13NO.C4H7BrO2/c1-3-5-8-6-10(13)12(7-8)9(4-2)11(14)15;1-2-3-6-4-7(9)8-5-6;1-2-3(5)4(6)7/h8-9H,3-7H2,1-2H3,(H,14,15);6H,2-5H2,1H3,(H,8,9);3H,2H2,1H3,(H,6,7)/t8-,9+;6-;3-/m111/s1 |
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| InChIKey | AJSZECGUSRBMPL-OLOQGOIUSA-N |
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| XLogP | 3.67 |
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| TPSA | 124.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.47 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one?
The IUPAC name of (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one (CID 157137050) is (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one.
What is the SMILES notation for (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one?
The canonical SMILES for (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one is CCC[C@@H]1CC(=O)N([C@@H](CC)C(=O)O)C1.CCC[C@H]1CNC(=O)C1.CC[C@@H](Br)C(=O)O.
What is the InChIKey of (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one?
The InChIKey is AJSZECGUSRBMPL-OLOQGOIUSA-N. The full InChI is InChI=1S/C11H19NO3.C7H13NO.C4H7BrO2/c1-3-5-8-6-10(13)12(7-8)9(4-2)11(14)15;1-2-3-6-4-7(9)8-5-6;1-2-3(5)4(6)7/h8-9H,3-7H2,1-2H3,(H,14,15);6H,2-5H2,1H3,(H,8,9);3H,2H2,1H3,(H,6,7)/t8-,9+;6-;3-/m111/s1.
What are the key properties of (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one?
(2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one has a molecular weight of 507.47 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one is sourced from PubChem (CID 157137050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).