About (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium (PubChem CID 140620091) has the molecular formula C17H24N6O3
and a molecular weight of 360.42 g/mol. Its IUPAC name is (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium.
Molecular Properties
| Compound Name | (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium |
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| PubChem CID | 140620091 |
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| Molecular Formula | C17H24N6O3 |
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| Molecular Weight | 360.42 g/mol |
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| Exact Mass | 360.19 |
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| IUPAC Name | (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium |
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| SMILES | [C-]#[N+]c1cccc(NC(=O)N2CC[C@@H](O/N=[N+](\[O-])N(C)C(C)(C)C)C2)c1 |
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| InChI | InChI=1S/C17H24N6O3/c1-17(2,3)21(5)23(25)20-26-15-9-10-22(12-15)16(24)19-14-8-6-7-13(11-14)18-4/h6-8,11,15H,9-10,12H2,1-3,5H3,(H,19,24)/b23-20-/t15-/m1/s1 |
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| InChIKey | OJAUKEUNXYRNBA-LYLVPTPKSA-N |
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| XLogP | 3.38 |
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| TPSA | 87.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 26 |
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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 | 360.42 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The IUPAC name of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium (CID 140620091) is (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The canonical SMILES for (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium is [C-]#[N+]c1cccc(NC(=O)N2CC[C@@H](O/N=[N+](\[O-])N(C)C(C)(C)C)C2)c1.
What is the InChIKey of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The InChIKey is OJAUKEUNXYRNBA-LYLVPTPKSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-17(2,3)21(5)23(25)20-26-15-9-10-22(12-15)16(24)19-14-8-6-7-13(11-14)18-4/h6-8,11,15H,9-10,12H2,1-3,5H3,(H,19,24)/b23-20-/t15-/m1/s1.
What are the key properties of (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium has a molecular weight of 360.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium is sourced from PubChem (CID 140620091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).