(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid

C15H22BrFO4Si — CID 172790117

IUPAC(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Oc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C15H22BrFO4Si/c1-15(2,3)22(4,5)20-9-13(14(18)19)21-12-8-10(16)6-7-11(12)17/h6-8,13H,9H2,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyPLJVAPQNHKMCFE-ZDUSSCGKSA-N
MW393.33 g/mol
LogP4.44
Rot. Bonds6

About (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid

(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid (PubChem CID 172790117) has the molecular formula C15H22BrFO4Si and a molecular weight of 393.33 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
PubChem CID172790117
Molecular FormulaC15H22BrFO4Si
Molecular Weight393.33 g/mol
Exact Mass392.05
IUPAC Name(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Oc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C15H22BrFO4Si/c1-15(2,3)22(4,5)20-9-13(14(18)19)21-12-8-10(16)6-7-11(12)17/h6-8,13H,9H2,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyPLJVAPQNHKMCFE-ZDUSSCGKSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-2-fluorophenoxy)butanoate
CID 114671561
3-(5-bromo-2-fluorophenoxy)butan-2-ol
CID 115919572
3-amino-2-(2,5-difluorophenoxy)propanoic acid
CID 64695247
2-(5-bromo-2-fluorophenoxy)propanamide
CID 115918546
2-(5-bromo-2-fluorophenoxy)-2-cyclopropylacetic acid
CID 114671590
(2S)-2-(5-bromo-2-fluorophenoxy)propan-1-ol
CID 163228830
2-(5-bromo-2-fluorophenoxy)-1-phenylpropan-1-one
CID 114674200
N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide
CID 90221740
1-(5-bromo-2-fluorophenoxy)-2-methylpropan-2-ol
CID 99716802
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
CID 57100137
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
The IUPAC name of (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid (CID 172790117) is (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid is CC(C)(C)[Si](C)(C)OC[C@H](Oc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
The InChIKey is PLJVAPQNHKMCFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BrFO4Si/c1-15(2,3)22(4,5)20-9-13(14(18)19)21-12-8-10(16)6-7-11(12)17/h6-8,13H,9H2,1-5H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?
(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid has a molecular weight of 393.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid is sourced from PubChem (CID 172790117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).