3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid

C10H10FNO4 — CID 62232302

IUPAC3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1cc(F)ccc1NC(=O)CC(=O)O
InChIInChI=1S/C10H10FNO4/c1-16-8-4-6(11)2-3-7(8)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyYNXXUSBTJGDIER-UHFFFAOYSA-N
MW227.19 g/mol
LogP1.25
Rot. Bonds4

About 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid

3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid (PubChem CID 62232302) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
PubChem CID62232302
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1cc(F)ccc1NC(=O)CC(=O)O
InChIInChI=1S/C10H10FNO4/c1-16-8-4-6(11)2-3-7(8)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyYNXXUSBTJGDIER-UHFFFAOYSA-N
XLogP1.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.25
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-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107025881
N-(4-fluoro-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 32608110
3-(ethylamino)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 62835572
5-chloro-N-(4-fluoro-2-methoxyphenyl)pentanamide
CID 54967245
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
N-(2,5-difluorophenyl)-2-(4-fluoro-2-methoxyanilino)acetamide
CID 34082938
N-(4-fluoro-2-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 86926661
2,2,2-trifluoro-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 62492319
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275
N-(4-fluoro-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107025875
N-(4-fluoro-2-methoxyphenyl)-2-(2-phenoxyethoxy)acetamide
CID 86998252
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid (CID 62232302) is 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid is COc1cc(F)ccc1NC(=O)CC(=O)O.
What is the InChIKey of 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid?
The InChIKey is YNXXUSBTJGDIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-16-8-4-6(11)2-3-7(8)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid?
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid has a molecular weight of 227.19 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62232302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).