2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

C28H38FNO4Si — CID 11606914

IUPAC2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(F)c(CC(CN2CCC3(CC2)OCc2ccccc23)C(=O)O)c1
InChIInChI=1S/C28H38FNO4Si/c1-27(2,3)35(4,5)34-23-10-11-25(29)21(17-23)16-22(26(31)32)18-30-14-12-28(13-15-30)24-9-7-6-8-20(24)19-33-28/h6-11,17,22H,12-16,18-19H2,1-5H3,(H,31,32)
InChIKeyXVGCUMCNDHPJJD-UHFFFAOYSA-N
MW499.70 g/mol
LogP5.97
Rot. Bonds7

About 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (PubChem CID 11606914) has the molecular formula C28H38FNO4Si and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
PubChem CID11606914
Molecular FormulaC28H38FNO4Si
Molecular Weight499.70 g/mol
Exact Mass499.26
IUPAC Name2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(F)c(CC(CN2CCC3(CC2)OCc2ccccc23)C(=O)O)c1
InChIInChI=1S/C28H38FNO4Si/c1-27(2,3)35(4,5)34-23-10-11-25(29)21(17-23)16-22(26(31)32)18-30-14-12-28(13-15-30)24-9-7-6-8-20(24)19-33-28/h6-11,17,22H,12-16,18-19H2,1-5H3,(H,31,32)
InChIKeyXVGCUMCNDHPJJD-UHFFFAOYSA-N
XLogP5.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
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 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The IUPAC name of 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (CID 11606914) is 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.
What is the SMILES notation for 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The canonical SMILES for 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(F)c(CC(CN2CCC3(CC2)OCc2ccccc23)C(=O)O)c1.
What is the InChIKey of 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The InChIKey is XVGCUMCNDHPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO4Si/c1-27(2,3)35(4,5)34-23-10-11-25(29)21(17-23)16-22(26(31)32)18-30-14-12-28(13-15-30)24-9-7-6-8-20(24)19-33-28/h6-11,17,22H,12-16,18-19H2,1-5H3,(H,31,32).
What are the key properties of 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid has a molecular weight of 499.70 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is sourced from PubChem (CID 11606914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).