tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C26H33N3O2Si — CID 58384738

About tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384738) has the molecular formula C26H33N3O2Si and a molecular weight of 447.66 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58384738
• Molecular Formula: C26H33N3O2Si
• Molecular Weight: 447.66 g/mol
• Exact Mass: 447.23
• IUPAC Name: tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](c2nc3c(ccc4cc(C#C[Si](C)(C)C)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H33N3O2Si/c1-17-14-22(29(16-17)25(30)31-26(2,3)4)24-27-21-11-9-19-15-18(12-13-32(5,6)7)8-10-20(19)23(21)28-24/h8-11,15,17,22H,14,16H2,1-7H3,(H,27,28)/t17-,22-/m0/s1
• InChIKey: KBZCBBOFMLRHOY-JTSKRJEESA-N
• XLogP: 6.26
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384738) is tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1C[C@@H](c2nc3c(ccc4cc(C#C[Si](C)(C)C)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is KBZCBBOFMLRHOY-JTSKRJEESA-N. The full InChI is InChI=1S/C26H33N3O2Si/c1-17-14-22(29(16-17)25(30)31-26(2,3)4)24-27-21-11-9-19-15-18(12-13-32(5,6)7)8-10-20(19)23(21)28-24/h8-11,15,17,22H,14,16H2,1-7H3,(H,27,28)/t17-,22-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 447.66 g/mol, XLogP of 6.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).