methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate

C11H11F2NO3 — CID 115174318

IUPACmethyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C11H11F2NO3/c1-17-11(16)5-10(15)14-6-7-4-8(12)2-3-9(7)13/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyZUWGPNBBXMBHEE-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.14
Rot. Bonds4

About methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate

methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate (PubChem CID 115174318) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
PubChem CID115174318
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C11H11F2NO3/c1-17-11(16)5-10(15)14-6-7-4-8(12)2-3-9(7)13/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyZUWGPNBBXMBHEE-UHFFFAOYSA-N
XLogP1.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
CID 63795355
methyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 43312522
N,N'-bis[(2,5-difluorophenyl)methyl]-2-methylidenebutanediamide
CID 155513092
N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
CID 110780967
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
2-[4-(aminomethyl)phenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
CID 63793376
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
N-[(2,5-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110780940
N-[(2,5-difluorophenyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 63373922
N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
CID 115176410
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate (CID 115174318) is methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate is COC(=O)CC(=O)NCc1cc(F)ccc1F.
What is the InChIKey of methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate?
The InChIKey is ZUWGPNBBXMBHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-17-11(16)5-10(15)14-6-7-4-8(12)2-3-9(7)13/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate?
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate has a molecular weight of 243.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 115174318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).