About tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate
tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate (PubChem CID 176724595) has the molecular formula C29H41N3O3Si
and a molecular weight of 507.75 g/mol. Its IUPAC name is tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate |
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| PubChem CID | 176724595 |
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| Molecular Formula | C29H41N3O3Si |
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| Molecular Weight | 507.75 g/mol |
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| Exact Mass | 507.29 |
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| IUPAC Name | tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate |
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| SMILES | [C-]#[N+]/C=C(/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCCN(C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C29H41N3O3Si/c1-28(2,3)35-27(33)32(8)21-15-20-31-24(22-30-7)23-34-36(29(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,22,31H,15,20-21,23H2,1-6,8H3/b24-22- |
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| InChIKey | KJMTXCPPOLWPAL-GYHWCHFESA-N |
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| XLogP | 5.17 |
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| TPSA | 55.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.75 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate (CID 176724595) is tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate is [C-]#[N+]/C=C(/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate?
The InChIKey is KJMTXCPPOLWPAL-GYHWCHFESA-N. The full InChI is InChI=1S/C29H41N3O3Si/c1-28(2,3)35-27(33)32(8)21-15-20-31-24(22-30-7)23-34-36(29(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,22,31H,15,20-21,23H2,1-6,8H3/b24-22-.
What are the key properties of tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate has a molecular weight of 507.75 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-1-isocyanoprop-1-en-2-yl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 176724595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).