methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate

C12H13FO3 — CID 2758965

IUPACmethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccccc1F)C(C)=O
InChIInChI=1S/C12H13FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-6,10H,7H2,1-2H3
InChIKeyXQELSYTZKFGZEL-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate

methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate (PubChem CID 2758965) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
PubChem CID2758965
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccccc1F)C(C)=O
InChIInChI=1S/C12H13FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-6,10H,7H2,1-2H3
InChIKeyXQELSYTZKFGZEL-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate (CID 2758965) is methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate is COC(=O)C(Cc1ccccc1F)C(C)=O.
What is the InChIKey of methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
The InChIKey is XQELSYTZKFGZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate has a molecular weight of 224.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 2758965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).