tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C26H32BF2N3O4 — CID 58427177

IUPACtert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C26H32BF2N3O4/c1-23(2,3)34-22(33)32-14-26(28,29)13-19(32)21-30-18-11-8-15-12-16(9-10-17(15)20(18)31-21)27-35-24(4,5)25(6,7)36-27/h8-12,19H,13-14H2,1-7H3,(H,30,31)
InChIKeyPBAKKNYUPWNHFJ-UHFFFAOYSA-N
MW499.37 g/mol
LogP5.33
Rot. Bonds2

About tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58427177) has the molecular formula C26H32BF2N3O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58427177
Molecular FormulaC26H32BF2N3O4
Molecular Weight499.37 g/mol
Exact Mass499.25
IUPAC Nametert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C26H32BF2N3O4/c1-23(2,3)34-22(33)32-14-26(28,29)13-19(32)21-30-18-11-8-15-12-16(9-10-17(15)20(18)31-21)27-35-24(4,5)25(6,7)36-27/h8-12,19H,13-14H2,1-7H3,(H,30,31)
InChIKeyPBAKKNYUPWNHFJ-UHFFFAOYSA-N
XLogP5.33
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58427177) is tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.
What is the InChIKey of tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PBAKKNYUPWNHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BF2N3O4/c1-23(2,3)34-22(33)32-14-26(28,29)13-19(32)21-30-18-11-8-15-12-16(9-10-17(15)20(18)31-21)27-35-24(4,5)25(6,7)36-27/h8-12,19H,13-14H2,1-7H3,(H,30,31).
What are the key properties of tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 499.37 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58427177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).