methyl 3-fluoro-2-oxo-3-phenylpropanoate

C10H9FO3 — CID 10584032

IUPACmethyl 3-fluoro-2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)C(F)c1ccccc1
InChIInChI=1S/C10H9FO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyFDZYBAUITTUEGR-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.44
Rot. Bonds3

About methyl 3-fluoro-2-oxo-3-phenylpropanoate

methyl 3-fluoro-2-oxo-3-phenylpropanoate (PubChem CID 10584032) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is methyl 3-fluoro-2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-oxo-3-phenylpropanoate
PubChem CID10584032
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Namemethyl 3-fluoro-2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)C(F)c1ccccc1
InChIInChI=1S/C10H9FO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyFDZYBAUITTUEGR-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Phenylpyruvic acid
CID 997
Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Methyl 4-Phenylbutyrate
CID 281254

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-oxo-3-phenylpropanoate?
The IUPAC name of methyl 3-fluoro-2-oxo-3-phenylpropanoate (CID 10584032) is methyl 3-fluoro-2-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 3-fluoro-2-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 3-fluoro-2-oxo-3-phenylpropanoate is COC(=O)C(=O)C(F)c1ccccc1.
What is the InChIKey of methyl 3-fluoro-2-oxo-3-phenylpropanoate?
The InChIKey is FDZYBAUITTUEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 3-fluoro-2-oxo-3-phenylpropanoate?
methyl 3-fluoro-2-oxo-3-phenylpropanoate has a molecular weight of 196.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-oxo-3-phenylpropanoate is sourced from PubChem (CID 10584032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).