3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid

C11H11F2NO4 — CID 115163429

IUPAC3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1cc(F)c(CNC(=O)CC(=O)O)cc1F
InChIInChI=1S/C11H11F2NO4/c1-18-9-3-7(12)6(2-8(9)13)5-14-10(15)4-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeySIGDKBOVTWMWEJ-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.06
Rot. Bonds5

About 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid

3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid (PubChem CID 115163429) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
PubChem CID115163429
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1cc(F)c(CNC(=O)CC(=O)O)cc1F
InChIInChI=1S/C11H11F2NO4/c1-18-9-3-7(12)6(2-8(9)13)5-14-10(15)4-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeySIGDKBOVTWMWEJ-UHFFFAOYSA-N
XLogP1.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
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-difluoro-4-methoxyphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190275
2-amino-N-[(2,5-difluoro-4-methoxyphenyl)methyl]propanamide
CID 115152405
2-(2,5-difluoro-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847504
2-(2,5-difluoro-4-methoxyphenyl)ethylcarbamic acid
CID 115171185
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 115219467
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid
CID 115163405
(2,5-difluoro-4-methoxyphenyl)methylhydrazine
CID 116932362
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
CID 112518457
3-(2,5-difluoro-4-methoxyphenyl)propanehydrazide
CID 116843529
3-[(2-chloro-5-fluoro-4-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163441
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid (CID 115163429) is 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid is COc1cc(F)c(CNC(=O)CC(=O)O)cc1F.
What is the InChIKey of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is SIGDKBOVTWMWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-18-9-3-7(12)6(2-8(9)13)5-14-10(15)4-11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid?
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 259.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).