4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile

C30H42N2O2Si — CID 22712438

IUPAC4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCc1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C30H42N2O2Si/c1-30(2,3)35(4,5)34-28(22-25-10-7-6-8-11-25)19-17-27-18-20-29(33)32(27)21-9-12-24-13-15-26(23-31)16-14-24/h6-8,10-11,13-16,27-28H,9,12,17-22H2,1-5H3
InChIKeyFWKBHFGIJCTFGH-UHFFFAOYSA-N
MW490.76 g/mol
LogP6.90
Rot. Bonds11

About 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile

4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile (PubChem CID 22712438) has the molecular formula C30H42N2O2Si and a molecular weight of 490.76 g/mol. Its IUPAC name is 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile
PubChem CID22712438
Molecular FormulaC30H42N2O2Si
Molecular Weight490.76 g/mol
Exact Mass490.30
IUPAC Name4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCc1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C30H42N2O2Si/c1-30(2,3)35(4,5)34-28(22-25-10-7-6-8-11-25)19-17-27-18-20-29(33)32(27)21-9-12-24-13-15-26(23-31)16-14-24/h6-8,10-11,13-16,27-28H,9,12,17-22H2,1-5H3
InChIKeyFWKBHFGIJCTFGH-UHFFFAOYSA-N
XLogP6.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
The IUPAC name of 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile (CID 22712438) is 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile is CC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCc1ccc(C#N)cc1)Cc1ccccc1.
What is the InChIKey of 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
The InChIKey is FWKBHFGIJCTFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2Si/c1-30(2,3)35(4,5)34-28(22-25-10-7-6-8-11-25)19-17-27-18-20-29(33)32(27)21-9-12-24-13-15-26(23-31)16-14-24/h6-8,10-11,13-16,27-28H,9,12,17-22H2,1-5H3.
What are the key properties of 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile has a molecular weight of 490.76 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-oxopyrrolidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 22712438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).