7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile

C27H43FN2O2Si — CID 22718768

IUPAC7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1ccc(F)cc1
InChIInChI=1S/C27H43FN2O2Si/c1-27(2,3)33(4,5)32-25(21-22-11-13-23(28)14-12-22)17-15-24-16-18-26(31)30(24)20-10-8-6-7-9-19-29/h11-14,24-25H,6-10,15-18,20-21H2,1-5H3
InChIKeyHGORFDYVHIZMCF-UHFFFAOYSA-N
MW474.74 g/mol
LogP7.00
Rot. Bonds13

About 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile

7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (PubChem CID 22718768) has the molecular formula C27H43FN2O2Si and a molecular weight of 474.74 g/mol. Its IUPAC name is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.

Molecular Properties

Compound Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
PubChem CID22718768
Molecular FormulaC27H43FN2O2Si
Molecular Weight474.74 g/mol
Exact Mass474.31
IUPAC Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1ccc(F)cc1
InChIInChI=1S/C27H43FN2O2Si/c1-27(2,3)33(4,5)32-25(21-22-11-13-23(28)14-12-22)17-15-24-16-18-26(31)30(24)20-10-8-6-7-9-19-29/h11-14,24-25H,6-10,15-18,20-21H2,1-5H3
InChIKeyHGORFDYVHIZMCF-UHFFFAOYSA-N
XLogP7.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (CID 22718768) is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.
What is the SMILES notation for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The canonical SMILES for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is CC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1ccc(F)cc1.
What is the InChIKey of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The InChIKey is HGORFDYVHIZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN2O2Si/c1-27(2,3)33(4,5)32-25(21-22-11-13-23(28)14-12-22)17-15-24-16-18-26(31)30(24)20-10-8-6-7-9-19-29/h11-14,24-25H,6-10,15-18,20-21H2,1-5H3.
What are the key properties of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile has a molecular weight of 474.74 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is sourced from PubChem (CID 22718768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).