methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate

C22H28FIO3Si — CID 10918296

IUPACmethyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate
SMILESCOC(=O)[C@@H](F)CC(I)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H28FIO3Si/c1-22(2,3)28(18-11-7-5-8-12-18,19-13-9-6-10-14-19)27-16-17(24)15-20(23)21(25)26-4/h5-14,17,20H,15-16H2,1-4H3/t17?,20-/m0/s1
InChIKeyFUAAFEPSMJCPEJ-OZBJMMHXSA-N
MW514.45 g/mol
LogP4.27
Rot. Bonds8

About methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate

methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate (PubChem CID 10918296) has the molecular formula C22H28FIO3Si and a molecular weight of 514.45 g/mol. Its IUPAC name is methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate
PubChem CID10918296
Molecular FormulaC22H28FIO3Si
Molecular Weight514.45 g/mol
Exact Mass514.08
IUPAC Namemethyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate
SMILESCOC(=O)[C@@H](F)CC(I)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H28FIO3Si/c1-22(2,3)28(18-11-7-5-8-12-18,19-13-9-6-10-14-19)27-16-17(24)15-20(23)21(25)26-4/h5-14,17,20H,15-16H2,1-4H3/t17?,20-/m0/s1
InChIKeyFUAAFEPSMJCPEJ-OZBJMMHXSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate?
The IUPAC name of methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate (CID 10918296) is methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate.
What is the SMILES notation for methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate?
The canonical SMILES for methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate is COC(=O)[C@@H](F)CC(I)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate?
The InChIKey is FUAAFEPSMJCPEJ-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H28FIO3Si/c1-22(2,3)28(18-11-7-5-8-12-18,19-13-9-6-10-14-19)27-16-17(24)15-20(23)21(25)26-4/h5-14,17,20H,15-16H2,1-4H3/t17?,20-/m0/s1.
What are the key properties of methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate?
methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate has a molecular weight of 514.45 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate is sourced from PubChem (CID 10918296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).