3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C33H44Br2N4O4 — CID 161447030

About 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 161447030) has the molecular formula C33H44Br2N4O4 and a molecular weight of 720.55 g/mol. Its IUPAC name is 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 161447030
• Molecular Formula: C33H44Br2N4O4
• Molecular Weight: 720.55 g/mol
• Exact Mass: 718.17
• IUPAC Name: 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.Cc1cncc(Br)c1
• InChI: InChI=1S/C16H21BrN2O2.C11H17NO2.C6H6BrN/c1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;1-5-2-6(7)4-8-3-5/h6,8-9,12-14H,4-5,7H2,1-3H3;4-5,8-9H,6-7H2,1-3H3;2-4H,1H3
• InChIKey: WAANCSUOWFNPDL-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.55
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 161447030) is 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.Cc1cncc(Br)c1.

What is the InChIKey of 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is WAANCSUOWFNPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2.C11H17NO2.C6H6BrN/c1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;1-5-2-6(7)4-8-3-5/h6,8-9,12-14H,4-5,7H2,1-3H3;4-5,8-9H,6-7H2,1-3H3;2-4H,1H3.

What are the key properties of 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?

3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 720.55 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-methylpyridine;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 161447030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).