2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride

C70H111Br5ClN19O14 — CID 159357081

About 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride

2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride (PubChem CID 159357081) has the molecular formula C70H111Br5ClN19O14 and a molecular weight of 1877.75 g/mol. Its IUPAC name is 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride
• PubChem CID: 159357081
• Molecular Formula: C70H111Br5ClN19O14
• Molecular Weight: 1877.75 g/mol
• Exact Mass: 1871.42
• IUPAC Name: 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC2CCC(C1)N2.CCOC(=O)CBr.CCOC(=O)CN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CCOC(=O)CN1C2CCC1CN(c1cc(Br)nnc1N)C2.CCOC(=O)CN1C2CCC1CNC2.Cl.Nc1nnc(Br)cc1Br.Nc1nnc(Br)cc1N1CC2CCC(C1)N2CC(=O)O
• InChI: InChI=1S/C15H26N2O4.C14H20BrN5O2.C12H16BrN5O2.C11H20N2O2.C10H18N2O2.C4H3Br2N3.C4H7BrO2.ClH/c1-5-20-13(18)10-17-11-6-7-12(17)9-16(8-11)14(19)21-15(2,3)4;1-2-22-13(21)8-20-9-3-4-10(20)7-19(6-9)11-5-12(15)17-18-14(11)16;13-10-3-9(12(14)16-15-10)17-4-7-1-2-8(5-17)18(7)6-11(19)20;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-2-14-10(13)7-12-8-3-4-9(12)6-11-5-8;5-2-1-3(6)8-9-4(2)7;1-2-7-4(6)3-5;/h11-12H,5-10H2,1-4H3;5,9-10H,2-4,6-8H2,1H3,(H2,16,18);3,7-8H,1-2,4-6H2,(H2,14,16)(H,19,20);8-9,12H,4-7H2,1-3H3;8-9,11H,2-7H2,1H3;1H,(H2,7,9);2-3H2,1H3;1H
• InChIKey: BYGGWOKTKLFXPO-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 400.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1877.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride?

The IUPAC name of 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride (CID 159357081) is 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride.

What is the SMILES notation for 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride?

The canonical SMILES for 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride is CC(C)(C)OC(=O)N1CC2CCC(C1)N2.CCOC(=O)CBr.CCOC(=O)CN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CCOC(=O)CN1C2CCC1CN(c1cc(Br)nnc1N)C2.CCOC(=O)CN1C2CCC1CNC2.Cl.Nc1nnc(Br)cc1Br.Nc1nnc(Br)cc1N1CC2CCC(C1)N2CC(=O)O.

What is the InChIKey of 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride?

The InChIKey is BYGGWOKTKLFXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4.C14H20BrN5O2.C12H16BrN5O2.C11H20N2O2.C10H18N2O2.C4H3Br2N3.C4H7BrO2.ClH/c1-5-20-13(18)10-17-11-6-7-12(17)9-16(8-11)14(19)21-15(2,3)4;1-2-22-13(21)8-20-9-3-4-10(20)7-19(6-9)11-5-12(15)17-18-14(11)16;13-10-3-9(12(14)16-15-10)17-4-7-1-2-8(5-17)18(7)6-11(19)20;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-2-14-10(13)7-12-8-3-4-9(12)6-11-5-8;5-2-1-3(6)8-9-4(2)7;1-2-7-4(6)3-5;/h11-12H,5-10H2,1-4H3;5,9-10H,2-4,6-8H2,1H3,(H2,16,18);3,7-8H,1-2,4-6H2,(H2,14,16)(H,19,20);8-9,12H,4-7H2,1-3H3;8-9,11H,2-7H2,1H3;1H,(H2,7,9);2-3H2,1H3;1H.

What are the key properties of 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride?

2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride has a molecular weight of 1877.75 g/mol, XLogP of 7.52, 15 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(2-ethoxy-2-oxoethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4,6-dibromopyridazin-3-amine;ethyl 2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetate;ethyl 2-bromoacetate;ethyl 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)acetate;hydrochloride is sourced from PubChem (CID 159357081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).