5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one

C21H32F3NO2Si — CID 12970098

IUPAC5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H32F3NO2Si/c1-20(2,3)28(4,5)27-18(11-9-17-10-12-19(26)25-17)14-15-7-6-8-16(13-15)21(22,23)24/h6-8,13,17-18H,9-12,14H2,1-5H3,(H,25,26)
InChIKeyIRQGUQFUNOFPKQ-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.70
Rot. Bonds7

About 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one

5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one (PubChem CID 12970098) has the molecular formula C21H32F3NO2Si and a molecular weight of 415.57 g/mol. Its IUPAC name is 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one
PubChem CID12970098
Molecular FormulaC21H32F3NO2Si
Molecular Weight415.57 g/mol
Exact Mass415.22
IUPAC Name5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H32F3NO2Si/c1-20(2,3)28(4,5)27-18(11-9-17-10-12-19(26)25-17)14-15-7-6-8-16(13-15)21(22,23)24/h6-8,13,17-18H,9-12,14H2,1-5H3,(H,25,26)
InChIKeyIRQGUQFUNOFPKQ-UHFFFAOYSA-N
XLogP5.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one (CID 12970098) is 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one is CC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one?
The InChIKey is IRQGUQFUNOFPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO2Si/c1-20(2,3)28(4,5)27-18(11-9-17-10-12-19(26)25-17)14-15-7-6-8-16(13-15)21(22,23)24/h6-8,13,17-18H,9-12,14H2,1-5H3,(H,25,26).
What are the key properties of 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one?
5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one has a molecular weight of 415.57 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-2-one is sourced from PubChem (CID 12970098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).