About 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane
2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane (PubChem CID 160519943) has the molecular formula C36H49BrN4O4
and a molecular weight of 681.72 g/mol. Its IUPAC name is 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane.
Molecular Properties
| Compound Name | 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane |
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| PubChem CID | 160519943 |
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| Molecular Formula | C36H49BrN4O4 |
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| Molecular Weight | 681.72 g/mol |
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| Exact Mass | 680.29 |
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| IUPAC Name | 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane |
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| SMILES | Brc1ccccn1.C.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ccccn2)C1 |
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| InChI | InChI=1S/C17H20N2O2.C12H17NO2.C5H4BrN.2CH4/c1-16(2,3)21-15(20)19-11-13-10-17(13,12-19)8-7-14-6-4-5-9-18-14;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;6-5-3-1-2-4-7-5;;/h4-6,9,13H,10-12H2,1-3H3;1,9H,6-8H2,2-4H3;1-4H;2*1H4 |
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| InChIKey | QUDHNMAURJCXAI-UHFFFAOYSA-N |
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| XLogP | 7.68 |
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| TPSA | 84.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.72 |
| LogP ≤ 5 | 7.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane?
The IUPAC name of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane (CID 160519943) is 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane.
What is the SMILES notation for 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane?
The canonical SMILES for 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane is Brc1ccccn1.C.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ccccn2)C1.
What is the InChIKey of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane?
The InChIKey is QUDHNMAURJCXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C12H17NO2.C5H4BrN.2CH4/c1-16(2,3)21-15(20)19-11-13-10-17(13,12-19)8-7-14-6-4-5-9-18-14;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;6-5-3-1-2-4-7-5;;/h4-6,9,13H,10-12H2,1-3H3;1,9H,6-8H2,2-4H3;1-4H;2*1H4.
What are the key properties of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane?
2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane has a molecular weight of 681.72 g/mol, XLogP of 7.68, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane is sourced from PubChem (CID 160519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).