tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C31H35N3O2Si — CID 140776199

About tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 140776199) has the molecular formula C31H35N3O2Si and a molecular weight of 509.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 140776199
• Molecular Formula: C31H35N3O2Si
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.25
• IUPAC Name: tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#C[Si](C)(C)C)c(-c3ccccc3)c2)[nH]1
• InChI: InChI=1S/C31H35N3O2Si/c1-31(2,3)36-30(35)34-19-12-16-28(34)29-32-22-27(33-29)25-18-17-24(15-10-11-20-37(4,5)6)26(21-25)23-13-8-7-9-14-23/h7-9,13-14,17-18,21-22,28H,12,16,19H2,1-6H3,(H,32,33)/t28-/m0/s1
• InChIKey: HIOYOFDEHNCYKV-NDEPHWFRSA-N
• XLogP: 7.05
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	7.05
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)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 140776199) is tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#C[Si](C)(C)C)c(-c3ccccc3)c2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is HIOYOFDEHNCYKV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N3O2Si/c1-31(2,3)36-30(35)34-19-12-16-28(34)29-32-22-27(33-29)25-18-17-24(15-10-11-20-37(4,5)6)26(21-25)23-13-8-7-9-14-23/h7-9,13-14,17-18,21-22,28H,12,16,19H2,1-6H3,(H,32,33)/t28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 509.73 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140776199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).