About tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 157420344) has the molecular formula C31H40N4O2
and a molecular weight of 500.69 g/mol. Its IUPAC name is tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
Molecular Properties
| Compound Name | tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane |
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| PubChem CID | 157420344 |
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| Molecular Formula | C31H40N4O2 |
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| Molecular Weight | 500.69 g/mol |
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| Exact Mass | 500.32 |
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| IUPAC Name | tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane |
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| SMILES | C.C.C(#CC12CNCC1C2)c1ccccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ccccn2)C1 |
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| InChI | InChI=1S/C17H20N2O2.C12H12N2.2CH4/c1-16(2,3)21-15(20)19-11-13-10-17(13,12-19)8-7-14-6-4-5-9-18-14;1-2-6-14-11(3-1)4-5-12-7-10(12)8-13-9-12;;/h4-6,9,13H,10-12H2,1-3H3;1-3,6,10,13H,7-9H2;2*1H4 |
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| InChIKey | BPIGEFZEIWAUHX-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 67.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.69 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 157420344) is tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is C.C.C(#CC12CNCC1C2)c1ccccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ccccn2)C1.
What is the InChIKey of tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is BPIGEFZEIWAUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C12H12N2.2CH4/c1-16(2,3)21-15(20)19-11-13-10-17(13,12-19)8-7-14-6-4-5-9-18-14;1-2-6-14-11(3-1)4-5-12-7-10(12)8-13-9-12;;/h4-6,9,13H,10-12H2,1-3H3;1-3,6,10,13H,7-9H2;2*1H4.
What are the key properties of tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 500.69 g/mol, XLogP of 5.00, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 157420344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).