tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C23H36F3NO4Si — CID 165176342

IUPACtert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1OCc1ccccc1
InChIInChI=1S/C23H36F3NO4Si/c1-7-32(8-2,9-3)31-22(23(24,25)26)17-27(20(28)30-21(4,5)6)15-19(22)29-16-18-13-11-10-12-14-18/h10-14,19H,7-9,15-17H2,1-6H3
InChIKeyLJCDVXGWPYCDEH-UHFFFAOYSA-N
MW475.62 g/mol
LogP6.15
Rot. Bonds8

About tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 165176342) has the molecular formula C23H36F3NO4Si and a molecular weight of 475.62 g/mol. Its IUPAC name is tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID165176342
Molecular FormulaC23H36F3NO4Si
Molecular Weight475.62 g/mol
Exact Mass475.24
IUPAC Nametert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1OCc1ccccc1
InChIInChI=1S/C23H36F3NO4Si/c1-7-32(8-2,9-3)31-22(23(24,25)26)17-27(20(28)30-21(4,5)6)15-19(22)29-16-18-13-11-10-12-14-18/h10-14,19H,7-9,15-17H2,1-6H3
InChIKeyLJCDVXGWPYCDEH-UHFFFAOYSA-N
XLogP6.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 165176342) is tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC[Si](CC)(CC)OC1(C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1OCc1ccccc1.
What is the InChIKey of tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is LJCDVXGWPYCDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3NO4Si/c1-7-32(8-2,9-3)31-22(23(24,25)26)17-27(20(28)30-21(4,5)6)15-19(22)29-16-18-13-11-10-12-14-18/h10-14,19H,7-9,15-17H2,1-6H3.
What are the key properties of tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 475.62 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenylmethoxy-3-triethylsilyloxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165176342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).