methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate

C12H11FO4 — CID 98079477

IUPACmethyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
SMILESCOC(=O)[C@H](C(C)=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyFVSKWULORMNCHA-SNVBAGLBSA-N
MW238.21 g/mol
LogP1.39
Rot. Bonds4

About methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate

methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate (PubChem CID 98079477) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
PubChem CID98079477
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Namemethyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
SMILESCOC(=O)[C@H](C(C)=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyFVSKWULORMNCHA-SNVBAGLBSA-N
XLogP1.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 101230887
methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate
CID 98099991
CID 170307924
CID 170307924
2-amino-1-(4-fluorophenyl)-3-methoxypropan-1-one
CID 116594008
methyl 3-methylimino-2-(4-phenylbenzoyl)butanoate
CID 89181751
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate?
The IUPAC name of methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate (CID 98079477) is methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate?
The canonical SMILES for methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate is COC(=O)[C@H](C(C)=O)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate?
The InChIKey is FVSKWULORMNCHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate?
methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate has a molecular weight of 238.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate is sourced from PubChem (CID 98079477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).