methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate

C16H25FO3Si — CID 162399010

IUPACmethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H25FO3Si/c1-16(2,3)21(5,6)20-14(15(18)19-4)11-12-7-9-13(17)10-8-12/h7-10,14H,11H2,1-6H3/t14-/m0/s1
InChIKeyOVUMWUCFTUNCBY-AWEZNQCLSA-N
MW312.46 g/mol
LogP3.93
Rot. Bonds5

About methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate

methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate (PubChem CID 162399010) has the molecular formula C16H25FO3Si and a molecular weight of 312.46 g/mol. Its IUPAC name is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate
PubChem CID162399010
Molecular FormulaC16H25FO3Si
Molecular Weight312.46 g/mol
Exact Mass312.16
IUPAC Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H25FO3Si/c1-16(2,3)21(5,6)20-14(15(18)19-4)11-12-7-9-13(17)10-8-12/h7-10,14H,11H2,1-6H3/t14-/m0/s1
InChIKeyOVUMWUCFTUNCBY-AWEZNQCLSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.93
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 methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate (CID 162399010) is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate?
The InChIKey is OVUMWUCFTUNCBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25FO3Si/c1-16(2,3)21(5,6)20-14(15(18)19-4)11-12-7-9-13(17)10-8-12/h7-10,14H,11H2,1-6H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate has a molecular weight of 312.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 162399010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).