methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate

C11H9BrO3 — CID 46184738

IUPACmethyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate
SMILESCOC(=O)C#C[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5,10,13H,1H3/t10-/m0/s1
InChIKeyGEUMABJASJPYTC-JTQLQIEISA-N
MW269.09 g/mol
LogP1.66
Rot. Bonds1

About methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate

methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate (PubChem CID 46184738) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate
PubChem CID46184738
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Namemethyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate
SMILESCOC(=O)C#C[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5,10,13H,1H3/t10-/m0/s1
InChIKeyGEUMABJASJPYTC-JTQLQIEISA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate
CID 86096725
ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 11149002
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
methyl 4-hydroxypent-2-ynoate
CID 10396859
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
CID 64534792
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate
CID 135025898

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate?
The IUPAC name of methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate (CID 46184738) is methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate.
What is the SMILES notation for methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate?
The canonical SMILES for methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate is COC(=O)C#C[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate?
The InChIKey is GEUMABJASJPYTC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5,10,13H,1H3/t10-/m0/s1.
What are the key properties of methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate?
methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate has a molecular weight of 269.09 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate is sourced from PubChem (CID 46184738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).