methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate

C11H11FO3 — CID 124644295

IUPACmethyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)c1ccccc1F
InChIInChI=1S/C11H11FO3/c1-15-11(14)7-6-10(13)8-4-2-3-5-9(8)12/h2-7,10,13H,1H3/b7-6+/t10-/m0/s1
InChIKeyNJOCLXSOMTYZKP-FGEFZZPRSA-N
MW210.20 g/mol
LogP1.59
Rot. Bonds3

About methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate

methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate (PubChem CID 124644295) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate
PubChem CID124644295
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Namemethyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)c1ccccc1F
InChIInChI=1S/C11H11FO3/c1-15-11(14)7-6-10(13)8-4-2-3-5-9(8)12/h2-7,10,13H,1H3/b7-6+/t10-/m0/s1
InChIKeyNJOCLXSOMTYZKP-FGEFZZPRSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl (E)-3-[3-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]prop-2-enoate
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methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate
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methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]propanoate
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CID 134943373

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate?
The IUPAC name of methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate (CID 124644295) is methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate?
The canonical SMILES for methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate is COC(=O)/C=C/[C@H](O)c1ccccc1F.
What is the InChIKey of methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate?
The InChIKey is NJOCLXSOMTYZKP-FGEFZZPRSA-N. The full InChI is InChI=1S/C11H11FO3/c1-15-11(14)7-6-10(13)8-4-2-3-5-9(8)12/h2-7,10,13H,1H3/b7-6+/t10-/m0/s1.
What are the key properties of methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate?
methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate has a molecular weight of 210.20 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-(2-fluorophenyl)-4-hydroxybut-2-enoate is sourced from PubChem (CID 124644295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).