ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate

C13H13FO4 — CID 98099859

IUPACethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)C(=O)c1ccccc1F
InChIInChI=1S/C13H13FO4/c1-3-18-13(17)11(8(2)15)12(16)9-6-4-5-7-10(9)14/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyVVIOQRLTYLWVBO-LLVKDONJSA-N
MW252.24 g/mol
LogP1.78
Rot. Bonds5

About ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate

ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate (PubChem CID 98099859) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
PubChem CID98099859
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Nameethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)C(=O)c1ccccc1F
InChIInChI=1S/C13H13FO4/c1-3-18-13(17)11(8(2)15)12(16)9-6-4-5-7-10(9)14/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyVVIOQRLTYLWVBO-LLVKDONJSA-N
XLogP1.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.78
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
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
CID 15467418
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
1-(2-fluorophenyl)-2-methoxypentan-1-one
CID 116708127
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
2-amino-1-(2-fluorophenyl)-2-methoxyethanone
CID 57287151
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate (CID 98099859) is ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate is CCOC(=O)[C@H](C(C)=O)C(=O)c1ccccc1F.
What is the InChIKey of ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate?
The InChIKey is VVIOQRLTYLWVBO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13FO4/c1-3-18-13(17)11(8(2)15)12(16)9-6-4-5-7-10(9)14/h4-7,11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate?
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate has a molecular weight of 252.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate is sourced from PubChem (CID 98099859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).