methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate

C11H10BrFO3 — CID 125474738

IUPACmethyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate
SMILESCOC(=O)[C@@H](C(C)=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFO3/c1-6(14)10(11(15)16-2)8-4-3-7(13)5-9(8)12/h3-5,10H,1-2H3/t10-/m0/s1
InChIKeyIWDJUFRUDUYIIQ-JTQLQIEISA-N
MW289.10 g/mol
LogP2.43
Rot. Bonds3

About methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate

methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate (PubChem CID 125474738) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate
PubChem CID125474738
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Namemethyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate
SMILESCOC(=O)[C@@H](C(C)=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFO3/c1-6(14)10(11(15)16-2)8-4-3-7(13)5-9(8)12/h3-5,10H,1-2H3/t10-/m0/s1
InChIKeyIWDJUFRUDUYIIQ-JTQLQIEISA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
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2-amino-1-(2-bromo-4-fluorophenyl)propan-1-one
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ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
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1-(2-bromo-4-fluorophenyl)-2-methylprop-2-en-1-amine
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ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
2-(2-bromo-4-fluorophenyl)-2-methoxyacetaldehyde
CID 131026663
1-(2-bromo-4-fluorophenyl)-3-methylbut-2-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate?
The IUPAC name of methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate (CID 125474738) is methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate?
The canonical SMILES for methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate is COC(=O)[C@@H](C(C)=O)c1ccc(F)cc1Br.
What is the InChIKey of methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate?
The InChIKey is IWDJUFRUDUYIIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-6(14)10(11(15)16-2)8-4-3-7(13)5-9(8)12/h3-5,10H,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate?
methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate has a molecular weight of 289.10 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate is sourced from PubChem (CID 125474738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).