About tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate (PubChem CID 86727390) has the molecular formula C22H29FN2O6S
and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate |
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| PubChem CID | 86727390 |
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| Molecular Formula | C22H29FN2O6S |
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| Molecular Weight | 468.55 g/mol |
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| Exact Mass | 468.17 |
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| IUPAC Name | tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate |
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| SMILES | CCOC(=O)C(C)N1C(=S)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21 |
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| InChI | InChI=1S/C22H29FN2O6S/c1-7-28-19(26)13(2)25-15-9-16(14(23)8-17(15)29-10-18(25)32)30-22(6)11-24(12-22)20(27)31-21(3,4)5/h8-9,13H,7,10-12H2,1-6H3 |
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| InChIKey | IHGMXAVEJSNTPE-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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| TPSA | 77.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.55 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate (CID 86727390) is tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate is CCOC(=O)C(C)N1C(=S)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
The InChIKey is IHGMXAVEJSNTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O6S/c1-7-28-19(26)13(2)25-15-9-16(14(23)8-17(15)29-10-18(25)32)30-22(6)11-24(12-22)20(27)31-21(3,4)5/h8-9,13H,7,10-12H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-sulfanylidene-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 86727390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).