About 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one
1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 138981409) has the molecular formula C29H39NO2Si
and a molecular weight of 461.72 g/mol. Its IUPAC name is 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 138981409 |
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| Molecular Formula | C29H39NO2Si |
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| Molecular Weight | 461.72 g/mol |
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| Exact Mass | 461.28 |
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| IUPAC Name | 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1[C@H](C)C=C |
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| InChI | InChI=1S/C29H39NO2Si/c1-7-23(3)27-20-19-24(21-30(27)28(31)8-2)22-32-33(29(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h7-18,23-24,27H,1-2,19-22H2,3-6H3/t23-,24+,27+/m1/s1 |
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| InChIKey | DFHDGQVTYRYHQN-DXBVXKBHSA-N |
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| XLogP | 5.18 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.72 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one (CID 138981409) is 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1[C@H](C)C=C.
What is the InChIKey of 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DFHDGQVTYRYHQN-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H39NO2Si/c1-7-23(3)27-20-19-24(21-30(27)28(31)8-2)22-32-33(29(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h7-18,23-24,27H,1-2,19-22H2,3-6H3/t23-,24+,27+/m1/s1.
What are the key properties of 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one?
1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 461.72 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2-[(2R)-but-3-en-2-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138981409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).