About tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (PubChem CID 138659930) has the molecular formula C24H29F2N3O6S
and a molecular weight of 525.57 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.
Molecular Properties
| Compound Name | tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate |
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| PubChem CID | 138659930 |
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| Molecular Formula | C24H29F2N3O6S |
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| Molecular Weight | 525.57 g/mol |
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| Exact Mass | 525.17 |
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| IUPAC Name | tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate |
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| SMILES | C[C@H]1CN([C@@H](Cc2cccc(F)c2F)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C24H29F2N3O6S/c1-16-15-27(12-13-28(16)36(33,34)21-11-6-5-10-19(21)29(31)32)20(23(30)35-24(2,3)4)14-17-8-7-9-18(25)22(17)26/h5-11,16,20H,12-15H2,1-4H3/t16-,20-/m0/s1 |
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| InChIKey | BOCRJRLEZUABDS-JXFKEZNVSA-N |
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| XLogP | 3.52 |
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| TPSA | 110.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.57 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (CID 138659930) is tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is C[C@H]1CN([C@@H](Cc2cccc(F)c2F)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The InChIKey is BOCRJRLEZUABDS-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H29F2N3O6S/c1-16-15-27(12-13-28(16)36(33,34)21-11-6-5-10-19(21)29(31)32)20(23(30)35-24(2,3)4)14-17-8-7-9-18(25)22(17)26/h5-11,16,20H,12-15H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate has a molecular weight of 525.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is sourced from PubChem (CID 138659930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).