[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C16H17FN2O4 — CID 9059629

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H17FN2O4/c1-4-13-14(9(2)23-19-13)16(21)22-10(3)15(20)18-12-7-5-6-11(17)8-12/h5-8,10H,4H2,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyOKCGJTOSIOJGBS-JTQLQIEISA-N
MW320.32 g/mol
LogP2.87
Rot. Bonds5

About [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 9059629) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID9059629
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H17FN2O4/c1-4-13-14(9(2)23-19-13)16(21)22-10(3)15(20)18-12-7-5-6-11(17)8-12/h5-8,10H,4H2,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyOKCGJTOSIOJGBS-JTQLQIEISA-N
XLogP2.87
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531358
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192400
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 55367402
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059616
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059645
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059614
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 24983229
[2-(3-acetamidoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531148
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881800
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505644
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847100

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 9059629) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is OKCGJTOSIOJGBS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-4-13-14(9(2)23-19-13)16(21)22-10(3)15(20)18-12-7-5-6-11(17)8-12/h5-8,10H,4H2,1-3H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 9059629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).