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

C27H43FN2O2Si — CID 22718758

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

7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (PubChem CID 22718758) 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-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.

Molecular Properties

• Compound Name: 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
• PubChem CID: 22718758
• Molecular Formula: C27H43FN2O2Si
• Molecular Weight: 474.74 g/mol
• Exact Mass: 474.31
• IUPAC Name: 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
• SMILES: CC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1cccc(F)c1
• InChI: InChI=1S/C27H43FN2O2Si/c1-27(2,3)33(4,5)32-25(21-22-12-11-13-23(28)20-22)16-14-24-15-17-26(31)30(24)19-10-8-6-7-9-18-29/h11-13,20,24-25H,6-10,14-17,19,21H2,1-5H3
• InChIKey: XWVJVRWGZZWYMG-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 53.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?

The IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (CID 22718758) is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.

What is the SMILES notation for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?

The canonical SMILES for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is CC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1cccc(F)c1.

What is the InChIKey of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?

The InChIKey is XWVJVRWGZZWYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN2O2Si/c1-27(2,3)33(4,5)32-25(21-22-12-11-13-23(28)20-22)16-14-24-15-17-26(31)30(24)19-10-8-6-7-9-18-29/h11-13,20,24-25H,6-10,14-17,19,21H2,1-5H3.

What are the key properties of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?

7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-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-(3-fluorophenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is sourced from PubChem (CID 22718758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).