methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate

C14H14FN3O3 — CID 65171005

IUPACmethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H14FN3O3/c1-9-16-7-12(14(20)21-2)18(9)8-13(19)17-11-5-3-4-10(15)6-11/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyHNXZQFUQLUQTJK-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.76
Rot. Bonds4

About methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate

methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate (PubChem CID 65171005) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate
PubChem CID65171005
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Namemethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H14FN3O3/c1-9-16-7-12(14(20)21-2)18(9)8-13(19)17-11-5-3-4-10(15)6-11/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyHNXZQFUQLUQTJK-UHFFFAOYSA-N
XLogP1.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxylate
CID 65173047
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
2-(4,5-dimethylimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 115616714
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 24564807
methyl 2-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]imidazole-4-carboxylate
CID 65172945
2-[2,5-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]-N-(3-fluorophenyl)acetamide
CID 53155222
N-(3-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 134052238
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
methyl 2-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylate
CID 65172997
1-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
CID 53040197
N-(3-fluorophenyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774438
methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20885701

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate (CID 65171005) is methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1CC(=O)Nc1cccc(F)c1.
What is the InChIKey of methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate?
The InChIKey is HNXZQFUQLUQTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-9-16-7-12(14(20)21-2)18(9)8-13(19)17-11-5-3-4-10(15)6-11/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate?
methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65171005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).