4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid

C13H16FNO4 — CID 103498802

IUPAC4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(F)c(NC(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H16FNO4/c1-7(8(2)13(17)18)12(16)15-11-6-9(19-3)4-5-10(11)14/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyUDRSHKIRZUUMBV-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.13
Rot. Bonds5

About 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498802) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498802
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(F)c(NC(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H16FNO4/c1-7(8(2)13(17)18)12(16)15-11-6-9(19-3)4-5-10(11)14/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyUDRSHKIRZUUMBV-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(2-fluoro-5-methoxyphenyl)-2-methylbutanamide
CID 113416369
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
2-(azetidin-3-yl)-N-(2-fluoro-5-methoxyphenyl)propanamide
CID 116678455
3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428951
3-amino-N-(2-fluoro-5-methoxyphenyl)butanamide;hydrochloride
CID 119788930
2-amino-N-(2-fluoro-5-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 115287518
4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384914
chloromethyl N-(2-fluoro-5-methoxyphenyl)carbamate
CID 164660390
1-N',2-N'-bis(2-fluoro-5-methoxyphenyl)ethanedihydrazide
CID 138619993

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103498802) is 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid is COc1ccc(F)c(NC(=O)C(C)C(C)C(=O)O)c1.
What is the InChIKey of 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is UDRSHKIRZUUMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-7(8(2)13(17)18)12(16)15-11-6-9(19-3)4-5-10(11)14/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).