About tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate
tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 137474484) has the molecular formula C28H33FN4O5
and a molecular weight of 524.59 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate |
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| PubChem CID | 137474484 |
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| Molecular Formula | C28H33FN4O5 |
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| Molecular Weight | 524.59 g/mol |
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| Exact Mass | 524.24 |
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| IUPAC Name | tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate |
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| SMILES | [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1(C#N)CN(C(=O)OC(C)(C)C)C1 |
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| InChI | InChI=1S/C28H33FN4O5/c1-27(2,3)38-26(35)33-15-28(14-31,16-33)17-37-24-12-19(18-7-8-23(34)21(29)10-18)11-22(20(24)13-30)32-25-6-4-5-9-36-25/h7-8,10-13,25,30,32,34H,4-6,9,15-17H2,1-3H3/b30-13+ |
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| InChIKey | SXZLYWCEHNWRNB-VVEOGCPPSA-N |
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| XLogP | 5.27 |
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| TPSA | 127.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.59 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate (CID 137474484) is tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OCC1(C#N)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is SXZLYWCEHNWRNB-VVEOGCPPSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-27(2,3)38-26(35)33-15-28(14-31,16-33)17-37-24-12-19(18-7-8-23(34)21(29)10-18)11-22(20(24)13-30)32-25-6-4-5-9-36-25/h7-8,10-13,25,30,32,34H,4-6,9,15-17H2,1-3H3/b30-13+.
What are the key properties of tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 137474484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).