tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate

C32H41F6NO4Si — CID 91073694

About tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate

tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate (PubChem CID 91073694) has the molecular formula C32H41F6NO4Si and a molecular weight of 645.76 g/mol. Its IUPAC name is tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate
• PubChem CID: 91073694
• Molecular Formula: C32H41F6NO4Si
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.27
• IUPAC Name: tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate
• SMILES: C=C(OC1CN(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H41F6NO4Si/c1-20(22-15-23(31(33,34)35)17-24(16-22)32(36,37)38)42-26-18-39(28(40)43-29(2,3)4)25(19-41-44(8,9)30(5,6)7)27(26)21-13-11-10-12-14-21/h10-17,25-27H,1,18-19H2,2-9H3
• InChIKey: OFNPOBMKDFRPNG-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate (CID 91073694) is tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate is C=C(OC1CN(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate?

The InChIKey is OFNPOBMKDFRPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F6NO4Si/c1-20(22-15-23(31(33,34)35)17-24(16-22)32(36,37)38)42-26-18-39(28(40)43-29(2,3)4)25(19-41-44(8,9)30(5,6)7)27(26)21-13-11-10-12-14-21/h10-17,25-27H,1,18-19H2,2-9H3.

What are the key properties of tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate?

tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 645.76 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91073694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).