tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate

C32H42F7NO4Si — CID 86627377

About tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 86627377) has the molecular formula C32H42F7NO4Si and a molecular weight of 665.76 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
• PubChem CID: 86627377
• Molecular Formula: C32H42F7NO4Si
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.28
• IUPAC Name: tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
• SMILES: C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H42F7NO4Si/c1-19(21-14-22(31(34,35)36)16-23(15-21)32(37,38)39)43-26-17-40(28(41)44-29(2,3)4)25(18-42-45(8,9)30(5,6)7)27(26)20-10-12-24(33)13-11-20/h10-16,19,25-27H,17-18H2,1-9H3/t19-,25+,26+,27+/m1/s1
• InChIKey: NUURPRLHBQCQLU-QVKLTZRHSA-N
• XLogP: 9.73
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 86627377) is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate is C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?

The InChIKey is NUURPRLHBQCQLU-QVKLTZRHSA-N. The full InChI is InChI=1S/C32H42F7NO4Si/c1-19(21-14-22(31(34,35)36)16-23(15-21)32(37,38)39)43-26-17-40(28(41)44-29(2,3)4)25(18-42-45(8,9)30(5,6)7)27(26)20-10-12-24(33)13-11-20/h10-16,19,25-27H,17-18H2,1-9H3/t19-,25+,26+,27+/m1/s1.

What are the key properties of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 665.76 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86627377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).