2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid

C17H27FO4Si — CID 140678739

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(CO[Si](C)(C)C(C)(C)C)C(=O)O)cc1F
InChIInChI=1S/C17H27FO4Si/c1-17(2,3)23(5,6)22-11-13(16(19)20)9-12-7-8-15(21-4)14(18)10-12/h7-8,10,13H,9,11H2,1-6H3,(H,19,20)
InChIKeyBHLPKWRVOJTTPW-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.10
Rot. Bonds7

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 140678739) has the molecular formula C17H27FO4Si and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID140678739
Molecular FormulaC17H27FO4Si
Molecular Weight342.48 g/mol
Exact Mass342.17
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(CO[Si](C)(C)C(C)(C)C)C(=O)O)cc1F
InChIInChI=1S/C17H27FO4Si/c1-17(2,3)23(5,6)22-11-13(16(19)20)9-12-7-8-15(21-4)14(18)10-12/h7-8,10,13H,9,11H2,1-6H3,(H,19,20)
InChIKeyBHLPKWRVOJTTPW-UHFFFAOYSA-N
XLogP4.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
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 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 140678739) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc(CC(CO[Si](C)(C)C(C)(C)C)C(=O)O)cc1F.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is BHLPKWRVOJTTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO4Si/c1-17(2,3)23(5,6)22-11-13(16(19)20)9-12-7-8-15(21-4)14(18)10-12/h7-8,10,13H,9,11H2,1-6H3,(H,19,20).
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 342.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 140678739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).