tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C42H52BBrF4N6O6 — CID 158250773

About tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158250773) has the molecular formula C42H52BBrF4N6O6 and a molecular weight of 903.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158250773
• Molecular Formula: C42H52BBrF4N6O6
• Molecular Weight: 903.62 g/mol
• Exact Mass: 902.32
• IUPAC Name: tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
• InChI: InChI=1S/C24H32BF2N3O4.C18H20BrF2N3O2/c1-21(2,3)32-20(31)30-14-24(26,27)12-18(30)19-28-13-17(29-19)15-8-10-16(11-9-15)25-33-22(4,5)23(6,7)34-25;1-17(2,3)26-16(25)24-10-18(20,21)8-14(24)15-22-9-13(23-15)11-4-6-12(19)7-5-11/h8-11,13,18H,12,14H2,1-7H3,(H,28,29);4-7,9,14H,8,10H2,1-3H3,(H,22,23)/t18-;14-/m00/s1
• InChIKey: GGRNXBPHTJBFQB-WSHPSQHPSA-N
• XLogP: 9.85
• TPSA: 134.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.62
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 158250773) is tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is GGRNXBPHTJBFQB-WSHPSQHPSA-N. The full InChI is InChI=1S/C24H32BF2N3O4.C18H20BrF2N3O2/c1-21(2,3)32-20(31)30-14-24(26,27)12-18(30)19-28-13-17(29-19)15-8-10-16(11-9-15)25-33-22(4,5)23(6,7)34-25;1-17(2,3)26-16(25)24-10-18(20,21)8-14(24)15-22-9-13(23-15)11-4-6-12(19)7-5-11/h8-11,13,18H,12,14H2,1-7H3,(H,28,29);4-7,9,14H,8,10H2,1-3H3,(H,22,23)/t18-;14-/m00/s1.

What are the key properties of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 903.62 g/mol, XLogP of 9.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158250773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).