4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid

C14H16FNO5 — CID 103496474

IUPAC4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)c1cc(NC(=O)C(C)C(C)C(=O)O)ccc1F
InChIInChI=1S/C14H16FNO5/c1-7(8(2)13(18)19)12(17)16-9-4-5-11(15)10(6-9)14(20)21-3/h4-8H,1-3H3,(H,16,17)(H,18,19)
InChIKeyGIRBNCSJIDPZHV-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.91
Rot. Bonds5

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

4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496474) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496474
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)c1cc(NC(=O)C(C)C(C)C(=O)O)ccc1F
InChIInChI=1S/C14H16FNO5/c1-7(8(2)13(18)19)12(17)16-9-4-5-11(15)10(6-9)14(20)21-3/h4-8H,1-3H3,(H,16,17)(H,18,19)
InChIKeyGIRBNCSJIDPZHV-UHFFFAOYSA-N
XLogP1.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-chloro-2-fluoroacetyl)amino]-2-fluorobenzoate
CID 166427679
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496094
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897829
4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498802
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
CID 60849582
3-(4-fluoro-3-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114899105
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103496474) is 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid is COC(=O)c1cc(NC(=O)C(C)C(C)C(=O)O)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GIRBNCSJIDPZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-7(8(2)13(18)19)12(17)16-9-4-5-11(15)10(6-9)14(20)21-3/h4-8H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 297.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).