About benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 70457433) has the molecular formula C27H43NO5Si
and a molecular weight of 489.73 g/mol. Its IUPAC name is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 70457433 |
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| Molecular Formula | C27H43NO5Si |
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| Molecular Weight | 489.73 g/mol |
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| Exact Mass | 489.29 |
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| IUPAC Name | benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate |
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| SMILES | C=C(CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H43NO5Si/c1-20(24(29)32-26(2,3)4)15-16-22-17-23(33-34(8,9)27(5,6)7)18-28(22)25(30)31-19-21-13-11-10-12-14-21/h10-14,22-23H,1,15-19H2,2-9H3/t22-,23-/m1/s1 |
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| InChIKey | RKKWJOQACFGLOI-DHIUTWEWSA-N |
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| XLogP | 6.47 |
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| TPSA | 65.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 489.73 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate (CID 70457433) is benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate is C=C(CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is RKKWJOQACFGLOI-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-20(24(29)32-26(2,3)4)15-16-22-17-23(33-34(8,9)27(5,6)7)18-28(22)25(30)31-19-21-13-11-10-12-14-21/h10-14,22-23H,1,15-19H2,2-9H3/t22-,23-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate?
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 489.73 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70457433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).