3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid

C10H9F2NO4 — CID 169256810

IUPAC3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1cc(NC(=O)CC(=O)O)cc(F)c1F
InChIInChI=1S/C10H9F2NO4/c1-17-7-3-5(2-6(11)10(7)12)13-8(14)4-9(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyAGYMDORMSNCDTG-UHFFFAOYSA-N
MW245.18 g/mol
LogP1.39
Rot. Bonds4

About 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid

3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid (PubChem CID 169256810) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid
PubChem CID169256810
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1cc(NC(=O)CC(=O)O)cc(F)c1F
InChIInChI=1S/C10H9F2NO4/c1-17-7-3-5(2-6(11)10(7)12)13-8(14)4-9(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyAGYMDORMSNCDTG-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.39
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

3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
CID 55049598
2-(methylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 62813194
3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid
CID 64782793
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide
CID 114839886
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
2-[2-fluoro-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]phenyl]acetic acid
CID 122110129
(3Z)-3-amino-N-(4-fluoro-3-methoxyphenyl)-3-hydroxyiminopropanamide
CID 114840498
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
2-(2-methoxyethylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 79281586

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid (CID 169256810) is 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid is COc1cc(NC(=O)CC(=O)O)cc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid?
The InChIKey is AGYMDORMSNCDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-17-7-3-5(2-6(11)10(7)12)13-8(14)4-9(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid?
3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid has a molecular weight of 245.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-methoxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 169256810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).