About tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 139702329) has the molecular formula C26H32FNO5
and a molecular weight of 457.54 g/mol. Its IUPAC name is tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
Molecular Properties
| Compound Name | tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| PubChem CID | 139702329 |
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| Molecular Formula | C26H32FNO5 |
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| Molecular Weight | 457.54 g/mol |
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| Exact Mass | 457.23 |
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| IUPAC Name | tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| SMILES | C[C@@H](/C=C/c1cccc(-c2ccc(F)cc2)c1)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H32FNO5/c1-18(28(23(29)31-25(2,3)4)33-24(30)32-26(5,6)7)11-12-19-9-8-10-21(17-19)20-13-15-22(27)16-14-20/h8-18H,1-7H3/b12-11+/t18-/m0/s1 |
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| InChIKey | RWJKXKSVLKAGQE-DXRVJIQQSA-N |
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| XLogP | 7.00 |
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| TPSA | 65.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 457.54 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 139702329) is tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is C[C@@H](/C=C/c1cccc(-c2ccc(F)cc2)c1)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is RWJKXKSVLKAGQE-DXRVJIQQSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-18(28(23(29)31-25(2,3)4)33-24(30)32-26(5,6)7)11-12-19-9-8-10-21(17-19)20-13-15-22(27)16-14-20/h8-18H,1-7H3/b12-11+/t18-/m0/s1.
What are the key properties of tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 457.54 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 139702329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).