About tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid
tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid (PubChem CID 175351214) has the molecular formula C22H35ClN2O5Si
and a molecular weight of 471.07 g/mol. Its IUPAC name is tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid.
Molecular Properties
| Compound Name | tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid |
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| PubChem CID | 175351214 |
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| Molecular Formula | C22H35ClN2O5Si |
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| Molecular Weight | 471.07 g/mol |
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| Exact Mass | 470.20 |
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| IUPAC Name | tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid |
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| SMILES | CC(C)(C)N(CCOc1ccc2c(c1Cl)CC(NC(=O)OCC[Si](C)(C)C)C2)C(=O)O |
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| InChI | InChI=1S/C22H35ClN2O5Si/c1-22(2,3)25(21(27)28)9-10-29-18-8-7-15-13-16(14-17(15)19(18)23)24-20(26)30-11-12-31(4,5)6/h7-8,16H,9-14H2,1-6H3,(H,24,26)(H,27,28) |
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| InChIKey | ZGYJRWVANNWPCC-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 88.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 471.07 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid (CID 175351214) is tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid is CC(C)(C)N(CCOc1ccc2c(c1Cl)CC(NC(=O)OCC[Si](C)(C)C)C2)C(=O)O.
What is the InChIKey of tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid?
The InChIKey is ZGYJRWVANNWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN2O5Si/c1-22(2,3)25(21(27)28)9-10-29-18-8-7-15-13-16(14-17(15)19(18)23)24-20(26)30-11-12-31(4,5)6/h7-8,16H,9-14H2,1-6H3,(H,24,26)(H,27,28).
What are the key properties of tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid?
tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid has a molecular weight of 471.07 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[4-chloro-2-(2-trimethylsilylethoxycarbonylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]carbamic acid is sourced from PubChem (CID 175351214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).