[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate

C13H15FN2O4 — CID 7197279

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H15FN2O4/c1-9(17)15-6-5-13(19)20-8-12(18)16-11-4-2-3-10(14)7-11/h2-4,7H,5-6,8H2,1H3,(H,15,17)(H,16,18)
InChIKeyNNQLHNMTRVLURR-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.83
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate

[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate (PubChem CID 7197279) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
PubChem CID7197279
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H15FN2O4/c1-9(17)15-6-5-13(19)20-8-12(18)16-11-4-2-3-10(14)7-11/h2-4,7H,5-6,8H2,1H3,(H,15,17)(H,16,18)
InChIKeyNNQLHNMTRVLURR-UHFFFAOYSA-N
XLogP0.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212445
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197601
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976982
[2-(3-iodoanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316908
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
N-(2-acetamidoethyl)-N'-(3-fluorophenyl)oxamide
CID 47226155
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877443
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816347
[2-(3-fluoroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316342
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate (CID 7197279) is [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate?
The InChIKey is NNQLHNMTRVLURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-9(17)15-6-5-13(19)20-8-12(18)16-11-4-2-3-10(14)7-11/h2-4,7H,5-6,8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate has a molecular weight of 282.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate is sourced from PubChem (CID 7197279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).