About tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate
tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 16748767) has the molecular formula C24H37NO8Se
and a molecular weight of 546.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate |
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| PubChem CID | 16748767 |
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| Molecular Formula | C24H37NO8Se |
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| Molecular Weight | 546.52 g/mol |
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| Exact Mass | 547.17 |
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| IUPAC Name | tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate |
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| SMILES | COCCOCOC(C(COC(C)=O)[Se]c1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C24H37NO8Se/c1-17(26)31-15-21(34-19-9-7-6-8-10-19)22(32-16-30-12-11-29-5)20-13-18(27)14-25(20)23(28)33-24(2,3)4/h6-10,18,20-22,27H,11-16H2,1-5H3/t18-,20+,21?,22?/m1/s1 |
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| InChIKey | JAZGSGURRUSDQV-UREXAPBRSA-N |
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| XLogP | 1.74 |
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| TPSA | 103.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.52 |
| LogP ≤ 5 | 1.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate (CID 16748767) is tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate is COCCOCOC(C(COC(C)=O)[Se]c1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is JAZGSGURRUSDQV-UREXAPBRSA-N. The full InChI is InChI=1S/C24H37NO8Se/c1-17(26)31-15-21(34-19-9-7-6-8-10-19)22(32-16-30-12-11-29-5)20-13-18(27)14-25(20)23(28)33-24(2,3)4/h6-10,18,20-22,27H,11-16H2,1-5H3/t18-,20+,21?,22?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 546.52 g/mol, XLogP of 1.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 16748767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).