4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid

C12H14FNO4 — CID 115164433

IUPAC4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(C)CC(=O)O)cc1F
InChIInChI=1S/C12H14FNO4/c1-7(5-11(15)16)12(17)14-8-3-4-10(18-2)9(13)6-8/h3-4,6-7H,5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyNVJJRUBADFPVBA-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.88
Rot. Bonds5

About 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid

4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid (PubChem CID 115164433) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
PubChem CID115164433
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(C)CC(=O)O)cc1F
InChIInChI=1S/C12H14FNO4/c1-7(5-11(15)16)12(17)14-8-3-4-10(18-2)9(13)6-8/h3-4,6-7H,5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyNVJJRUBADFPVBA-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluoro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanamide
CID 79196660
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482
3-(ethylamino)-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 55122876
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
3-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839717
2-(3-fluoro-4-methoxyanilino)-N-propan-2-ylacetamide
CID 43380838
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea
CID 94187469
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
1-(3-fluoro-4-methoxyphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895751

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid (CID 115164433) is 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid is COc1ccc(NC(=O)C(C)CC(=O)O)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid?
The InChIKey is NVJJRUBADFPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7(5-11(15)16)12(17)14-8-3-4-10(18-2)9(13)6-8/h3-4,6-7H,5H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid?
4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).