About tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 150257551) has the molecular formula C20H19BrN2O7S
and a molecular weight of 511.35 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.
Molecular Properties
| Compound Name | tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate |
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| PubChem CID | 150257551 |
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| Molecular Formula | C20H19BrN2O7S |
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| Molecular Weight | 511.35 g/mol |
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| Exact Mass | 510.01 |
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| IUPAC Name | tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate |
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| SMILES | CC(C)(C)OC(=O)C(=C(O)CBr)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1SC=O |
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| InChI | InChI=1S/C20H19BrN2O7S/c1-20(2,3)30-19(29)13(12(25)8-21)23-17(28)14(18(23)31-9-24)22-15(26)10-6-4-5-7-11(10)16(22)27/h4-7,9,14,18,25H,8H2,1-3H3 |
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| InChIKey | GAWGNZOIMSFFHD-UHFFFAOYSA-N |
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| XLogP | 2.25 |
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| TPSA | 121.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.35 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (CID 150257551) is tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is CC(C)(C)OC(=O)C(=C(O)CBr)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1SC=O.
What is the InChIKey of tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is GAWGNZOIMSFFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O7S/c1-20(2,3)30-19(29)13(12(25)8-21)23-17(28)14(18(23)31-9-24)22-15(26)10-6-4-5-7-11(10)16(22)27/h4-7,9,14,18,25H,8H2,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 511.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)-2-formylsulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 150257551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).