About tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate
tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 162381826) has the molecular formula C25H39N5O4Si
and a molecular weight of 501.70 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate |
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| PubChem CID | 162381826 |
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| Molecular Formula | C25H39N5O4Si |
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| Molecular Weight | 501.70 g/mol |
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| Exact Mass | 501.28 |
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| IUPAC Name | tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate |
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| SMILES | C[C@@H]1C[C@H](n2nc(C#C[Si](C)(C)C)c(C#N)c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C25H39N5O4Si/c1-17-14-18(16-29(17)23(32)34-25(5,6)7)30-21(28(8)22(31)33-24(2,3)4)19(15-26)20(27-30)12-13-35(9,10)11/h17-18H,14,16H2,1-11H3/t17-,18+/m1/s1 |
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| InChIKey | IXIULYOYUIOIMI-MSOLQXFVSA-N |
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| XLogP | 4.93 |
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| TPSA | 100.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.70 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate (CID 162381826) is tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](n2nc(C#C[Si](C)(C)C)c(C#N)c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is IXIULYOYUIOIMI-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H39N5O4Si/c1-17-14-18(16-29(17)23(32)34-25(5,6)7)30-21(28(8)22(31)33-24(2,3)4)19(15-26)20(27-30)12-13-35(9,10)11/h17-18H,14,16H2,1-11H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 501.70 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162381826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).