methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H64B3BrF2N4O12 — CID 160668295

About methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160668295) has the molecular formula C48H64B3BrF2N4O12 and a molecular weight of 1039.39 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160668295
• Molecular Formula: C48H64B3BrF2N4O12
• Molecular Weight: 1039.39 g/mol
• Exact Mass: 1038.40
• IUPAC Name: methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N
• InChI: InChI=1S/C21H26BFN2O5.C15H14BrFN2O3.C12H24B2O4/c1-12(16-10-14(23)7-8-15(16)19(26)27-6)28-17-9-13(11-25-18(17)24)22-29-20(2,3)21(4,5)30-22;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,1-6H3,(H2,24,25);3-8H,1-2H3,(H2,18,19);1-8H3/t12-;8-;/m11./s1
• InChIKey: RMPFURHENFBWGO-IOGLZJAQSA-N
• XLogP: 8.77
• TPSA: 204.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.39
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160668295) is methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N.

What is the InChIKey of methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is RMPFURHENFBWGO-IOGLZJAQSA-N. The full InChI is InChI=1S/C21H26BFN2O5.C15H14BrFN2O3.C12H24B2O4/c1-12(16-10-14(23)7-8-15(16)19(26)27-6)28-17-9-13(11-25-18(17)24)22-29-20(2,3)21(4,5)30-22;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,1-6H3,(H2,24,25);3-8H,1-2H3,(H2,18,19);1-8H3/t12-;8-;/m11./s1.

What are the key properties of methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1039.39 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160668295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).