methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate

C12H12F2O4 — CID 129388633

IUPACmethyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate
SMILESCCC(=O)[C@@H](Oc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C12H12F2O4/c1-3-10(15)11(12(16)17-2)18-7-4-5-8(13)9(14)6-7/h4-6,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyUTSIGDUDRBIYGV-LLVKDONJSA-N
MW258.22 g/mol
LogP1.86
Rot. Bonds5

About methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate

methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate (PubChem CID 129388633) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate
PubChem CID129388633
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Namemethyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate
SMILESCCC(=O)[C@@H](Oc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C12H12F2O4/c1-3-10(15)11(12(16)17-2)18-7-4-5-8(13)9(14)6-7/h4-6,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyUTSIGDUDRBIYGV-LLVKDONJSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.86
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

2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
2-(3,4-difluorophenoxy)pentanehydrazide
CID 83048019
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
CID 64719345
1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895
dimethyl 2-(3-fluorophenoxy)propanedioate
CID 94688000
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
bis(3,4-difluorophenyl) propanedioate
CID 90195185
2-(3,4-difluorophenyl)pentan-3-one
CID 79307864
2-(3,4-difluorophenoxy)-N-methylpropan-1-amine
CID 62485369

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate?
The IUPAC name of methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate (CID 129388633) is methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate.
What is the SMILES notation for methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate?
The canonical SMILES for methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate is CCC(=O)[C@@H](Oc1ccc(F)c(F)c1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate?
The InChIKey is UTSIGDUDRBIYGV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-3-10(15)11(12(16)17-2)18-7-4-5-8(13)9(14)6-7/h4-6,11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate?
methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate has a molecular weight of 258.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate is sourced from PubChem (CID 129388633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).