methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate

C12H11ClO4 — CID 98099991

IUPACmethyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate
SMILESCOC(=O)[C@H](C(C)=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H11ClO4/c1-7(14)10(12(16)17-2)11(15)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyJQAPPJOUAUZGKE-SNVBAGLBSA-N
MW254.67 g/mol
LogP1.90
Rot. Bonds4

About methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate

methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate (PubChem CID 98099991) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate
PubChem CID98099991
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Namemethyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate
SMILESCOC(=O)[C@H](C(C)=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H11ClO4/c1-7(14)10(12(16)17-2)11(15)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyJQAPPJOUAUZGKE-SNVBAGLBSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.90
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

methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate
CID 105488730
methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
CID 98079477
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
[(E)-3-(2-chlorophenyl)but-2-enyl] methyl carbonate
CID 10966648
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
methyl (2R,3S)-2-amino-3-(2-chlorophenoxy)butanoate
CID 99737716
methyl 2-amino-3-(2-chlorophenoxy)butanoate
CID 86263211
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate?
The IUPAC name of methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate (CID 98099991) is methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate?
The canonical SMILES for methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate is COC(=O)[C@H](C(C)=O)C(=O)c1ccccc1Cl.
What is the InChIKey of methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate?
The InChIKey is JQAPPJOUAUZGKE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-7(14)10(12(16)17-2)11(15)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate?
methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate has a molecular weight of 254.67 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate is sourced from PubChem (CID 98099991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).