tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C34H39BF3N3O6 — CID 66981844

About tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66981844) has the molecular formula C34H39BF3N3O6 and a molecular weight of 653.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 66981844
• Molecular Formula: C34H39BF3N3O6
• Molecular Weight: 653.51 g/mol
• Exact Mass: 653.29
• IUPAC Name: tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H38BN3O4.C2HF3O2/c1-30(2,3)38-29(37)36-16-8-9-27(36)28-34-25-15-13-23(19-26(25)35-28)20-10-11-22-18-24(14-12-21(22)17-20)33-39-31(4,5)32(6,7)40-33;3-2(4,5)1(6)7/h10-15,17-19,27H,8-9,16H2,1-7H3,(H,34,35);(H,6,7)/t27-;/m0./s1
• InChIKey: BLFINENFPRAXDJ-YCBFMBTMSA-N
• XLogP: 7.39
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.51
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 66981844) is tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is BLFINENFPRAXDJ-YCBFMBTMSA-N. The full InChI is InChI=1S/C32H38BN3O4.C2HF3O2/c1-30(2,3)38-29(37)36-16-8-9-27(36)28-34-25-15-13-23(19-26(25)35-28)20-10-11-22-18-24(14-12-21(22)17-20)33-39-31(4,5)32(6,7)40-33;3-2(4,5)1(6)7/h10-15,17-19,27H,8-9,16H2,1-7H3,(H,34,35);(H,6,7)/t27-;/m0./s1.

What are the key properties of tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 653.51 g/mol, XLogP of 7.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).