About tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 163674483) has the molecular formula C17H23I2N2O6+
and a molecular weight of 605.19 g/mol. Its IUPAC name is tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
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| PubChem CID | 163674483 |
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| Molecular Formula | C17H23I2N2O6+ |
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| Molecular Weight | 605.19 g/mol |
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| Exact Mass | 604.96 |
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| IUPAC Name | tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
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| SMILES | CC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(I)C12NI1[NH2+]2 |
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| InChI | InChI=1S/C17H22I2N2O6/c1-15(2,3)27-13(23)9-7-5-6-8(9)12(22)25-10(6)11(7)26-14(24)16(4,18)17-19(20-17)21-17/h6-11,20-21H,5H2,1-4H3/p+1 |
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| InChIKey | JFLOEHYIECJQGU-UHFFFAOYSA-O |
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| XLogP | 0.41 |
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| TPSA | 117.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 605.19 |
| LogP ≤ 5 | 0.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Analyze tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 163674483) is tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(I)C12NI1[NH2+]2.
What is the InChIKey of tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JFLOEHYIECJQGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22I2N2O6/c1-15(2,3)27-13(23)9-7-5-6-8(9)12(22)25-10(6)11(7)26-14(24)16(4,18)17-19(20-17)21-17/h6-11,20-21H,5H2,1-4H3/p+1.
What are the key properties of tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 605.19 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 163674483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).