tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C28H39N3O4Si — CID 76547078

About tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 76547078) has the molecular formula C28H39N3O4Si and a molecular weight of 509.72 g/mol. Its IUPAC name is tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 76547078
• Molecular Formula: C28H39N3O4Si
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.27
• IUPAC Name: tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3cc(O)ccc3c2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C28H39N3O4Si/c1-28(2,3)35-27(33)30-13-7-8-24(30)26-29-18-25(31(26)19-34-14-15-36(4,5)6)22-10-9-21-17-23(32)12-11-20(21)16-22/h9-12,16-18,24,32H,7-8,13-15,19H2,1-6H3
• InChIKey: VDFTWXURMJQFRI-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 76547078) is tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3cc(O)ccc3c2)n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VDFTWXURMJQFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4Si/c1-28(2,3)35-27(33)30-13-7-8-24(30)26-29-18-25(31(26)19-34-14-15-36(4,5)6)22-10-9-21-17-23(32)12-11-20(21)16-22/h9-12,16-18,24,32H,7-8,13-15,19H2,1-6H3.

What are the key properties of tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76547078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).