About tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164780106) has the molecular formula C24H37N5O4Si
and a molecular weight of 487.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate |
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| PubChem CID | 164780106 |
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| Molecular Formula | C24H37N5O4Si |
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| Molecular Weight | 487.68 g/mol |
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| Exact Mass | 487.26 |
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| IUPAC Name | tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate |
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| SMILES | [C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C24H37N5O4Si/c1-23(2,3)32-21(30)27(8)20-19(25-7)18(13-15-34(9,10)11)26-29(20)17-12-14-28(16-17)22(31)33-24(4,5)6/h17H,12,14,16H2,1-6,8-11H3/t17-/m0/s1 |
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| InChIKey | ZONWPKLHDDDTOZ-KRWDZBQOSA-N |
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| XLogP | 5.22 |
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| TPSA | 81.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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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 | 487.68 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 164780106) is tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZONWPKLHDDDTOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H37N5O4Si/c1-23(2,3)32-21(30)27(8)20-19(25-7)18(13-15-34(9,10)11)26-29(20)17-12-14-28(16-17)22(31)33-24(4,5)6/h17H,12,14,16H2,1-6,8-11H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 487.68 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).