methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate

C14H15F2NO4 — CID 139639954

IUPACmethyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1c(NC(C)=O)ccc(F)c1F)C(C)=O
InChIInChI=1S/C14H15F2NO4/c1-7(18)9(14(20)21-3)6-10-12(17-8(2)19)5-4-11(15)13(10)16/h4-5,9H,6H2,1-3H3,(H,17,19)
InChIKeyVTWRMWGALQJFLX-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.84
Rot. Bonds5

About methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate

methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate (PubChem CID 139639954) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate
PubChem CID139639954
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Namemethyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1c(NC(C)=O)ccc(F)c1F)C(C)=O
InChIInChI=1S/C14H15F2NO4/c1-7(18)9(14(20)21-3)6-10-12(17-8(2)19)5-4-11(15)13(10)16/h4-5,9H,6H2,1-3H3,(H,17,19)
InChIKeyVTWRMWGALQJFLX-UHFFFAOYSA-N
XLogP1.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
N-(3,4-difluoro-2-methylphenyl)acetamide
CID 15692403
methyl 2-benzyl-3-oxobutanoate
CID 10679785
N-[2,4-difluoro-3-(hydroxymethyl)phenyl]acetamide
CID 67281170
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
N-(3,4-difluoro-2-trimethylsilylphenyl)acetamide
CID 101479656
methyl 2-(3-acetamido-4-fluoroanilino)butanoate
CID 110209270
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
CID 117313680
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate (CID 139639954) is methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate is COC(=O)C(Cc1c(NC(C)=O)ccc(F)c1F)C(C)=O.
What is the InChIKey of methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate?
The InChIKey is VTWRMWGALQJFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-7(18)9(14(20)21-3)6-10-12(17-8(2)19)5-4-11(15)13(10)16/h4-5,9H,6H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate?
methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate has a molecular weight of 299.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 139639954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).