2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C36H45BrN4O4 — CID 161366170

IUPAC2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1Br.Cc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H22N2O2.C12H17NO2.C6H6BrN/c1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-5-3-2-4-8-6(5)7/h5-6,9,14H,10-12H2,1-4H3;1,9H,6-8H2,2-4H3;2-4H,1H3
InChIKeyVPVLTUOTDKAEJX-UHFFFAOYSA-N
MW677.68 g/mol
LogP7.03
Rot. Bonds

About 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 161366170) has the molecular formula C36H45BrN4O4 and a molecular weight of 677.68 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID161366170
Molecular FormulaC36H45BrN4O4
Molecular Weight677.68 g/mol
Exact Mass676.26
IUPAC Name2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1Br.Cc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H22N2O2.C12H17NO2.C6H6BrN/c1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-5-3-2-4-8-6(5)7/h5-6,9,14H,10-12H2,1-4H3;1,9H,6-8H2,2-4H3;2-4H,1H3
InChIKeyVPVLTUOTDKAEJX-UHFFFAOYSA-N
XLogP7.03
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.68
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 161366170) is 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1Br.Cc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VPVLTUOTDKAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C12H17NO2.C6H6BrN/c1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-5-3-2-4-8-6(5)7/h5-6,9,14H,10-12H2,1-4H3;1,9H,6-8H2,2-4H3;2-4H,1H3.
What are the key properties of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 677.68 g/mol, XLogP of 7.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 161366170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).