tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane

C70H95Br4IN12O8 — CID 161064039

About tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane

tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane (PubChem CID 161064039) has the molecular formula C70H95Br4IN12O8 and a molecular weight of 1679.13 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane.

Molecular Properties

• Compound Name: tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane
• PubChem CID: 161064039
• Molecular Formula: C70H95Br4IN12O8
• Molecular Weight: 1679.13 g/mol
• Exact Mass: 1674.32
• IUPAC Name: tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane
• SMILES: Brc1cncc(Br)c1.C.CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1ccc(N)nc1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.Nc1ccc(I)cn1
• InChI: InChI=1S/C16H22BrN3O2.C16H21BrN2O2.C16H23N3O2.C11H17NO2.C5H3Br2N.C5H5IN2.CH4/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;6-4-1-5(7)3-8-2-4;6-4-1-2-5(7)8-3-4;/h6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);6,8-9,12-14H,4-5,7H2,1-3H3;4,7,9,11-13H,5-6,8H2,1-3H3,(H2,17,18);4-5,8-9H,6-7H2,1-3H3;1-3H;1-3H,(H2,7,8);1H4
• InChIKey: UDTUBLPTCHQIFE-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 260.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.13
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane?

The IUPAC name of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane (CID 161064039) is tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane.

What is the SMILES notation for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane?

The canonical SMILES for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane is Brc1cncc(Br)c1.C.CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1ccc(N)nc1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.Nc1ccc(I)cn1.

What is the InChIKey of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane?

The InChIKey is UDTUBLPTCHQIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2.C16H21BrN2O2.C16H23N3O2.C11H17NO2.C5H3Br2N.C5H5IN2.CH4/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;6-4-1-5(7)3-8-2-4;6-4-1-2-5(7)8-3-4;/h6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);6,8-9,12-14H,4-5,7H2,1-3H3;4,7,9,11-13H,5-6,8H2,1-3H3,(H2,17,18);4-5,8-9H,6-7H2,1-3H3;1-3H;1-3H,(H2,7,8);1H4.

What are the key properties of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane?

tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane has a molecular weight of 1679.13 g/mol, XLogP of 17.54, 3 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;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;3,5-dibromopyridine;5-iodopyridin-2-amine;methane is sourced from PubChem (CID 161064039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).