tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

C88H113BF3N9O20 — CID 161448686

About tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 161448686) has the molecular formula C88H113BF3N9O20 and a molecular weight of 1684.72 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
• PubChem CID: 161448686
• Molecular Formula: C88H113BF3N9O20
• Molecular Weight: 1684.72 g/mol
• Exact Mass: 1683.81
• IUPAC Name: tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)[C@@H]1C=C(C)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C=C(c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34FN3O6.C27H32FN3O6.C22H28BFN2O4.C12H19NO4/c2*1-26(2,3)36-23(32)18-9-8-15(11-20(18)28)19-10-16(13-30-22(19)29)17-12-21(24(33)35-7)31(14-17)25(34)37-27(4,5)6;1-20(2,3)28-19(27)15-9-8-13(10-17(15)24)16-11-14(12-26-18(16)25)23-29-21(4,5)22(6,7)30-23;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h8-11,13,17,21H,12,14H2,1-7H3,(H2,29,30);8-13,21H,14H2,1-7H3,(H2,29,30);8-12H,1-7H3,(H2,25,26);6,9H,7H2,1-5H3/t17-,21-;21-;;9-/m00.0/s1
• InChIKey: WAFSDPTZTGKKEU-UNPLGDSQSA-N
• XLogP: 14.74
• TPSA: 381.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.72
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

The IUPAC name of tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 161448686) is tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.

What is the SMILES notation for tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

The canonical SMILES for tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)[C@@H]1C=C(C)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C=C(c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

The InChIKey is WAFSDPTZTGKKEU-UNPLGDSQSA-N. The full InChI is InChI=1S/C27H34FN3O6.C27H32FN3O6.C22H28BFN2O4.C12H19NO4/c2*1-26(2,3)36-23(32)18-9-8-15(11-20(18)28)19-10-16(13-30-22(19)29)17-12-21(24(33)35-7)31(14-17)25(34)37-27(4,5)6;1-20(2,3)28-19(27)15-9-8-13(10-17(15)24)16-11-14(12-26-18(16)25)23-29-21(4,5)22(6,7)30-23;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h8-11,13,17,21H,12,14H2,1-7H3,(H2,29,30);8-13,21H,14H2,1-7H3,(H2,29,30);8-12H,1-7H3,(H2,25,26);6,9H,7H2,1-5H3/t17-,21-;21-;;9-/m00.0/s1.

What are the key properties of tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?

tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 1684.72 g/mol, XLogP of 14.74, 12 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 161448686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).