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

C16H16ClFN2O4 — CID 9059645

IUPAC[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O4/c1-4-12-14(8(2)24-20-12)16(22)23-9(3)15(21)19-13-6-5-10(17)7-11(13)18/h5-7,9H,4H2,1-3H3,(H,19,21)/t9-/m0/s1
InChIKeyXAEMYRAEUGYSNI-VIFPVBQESA-N
MW354.77 g/mol
LogP3.52
Rot. Bonds5

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

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 9059645) has the molecular formula C16H16ClFN2O4 and a molecular weight of 354.77 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID9059645
Molecular FormulaC16H16ClFN2O4
Molecular Weight354.77 g/mol
Exact Mass354.08
IUPAC Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O4/c1-4-12-14(8(2)24-20-12)16(22)23-9(3)15(21)19-13-6-5-10(17)7-11(13)18/h5-7,9H,4H2,1-3H3,(H,19,21)/t9-/m0/s1
InChIKeyXAEMYRAEUGYSNI-VIFPVBQESA-N
XLogP3.52
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059614
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059629
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 24983229
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954796
[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
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420743
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681478
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531358
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 9059645) is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloro-2-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)Nc1ccc(Cl)cc1F.
What is the InChIKey of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XAEMYRAEUGYSNI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16ClFN2O4/c1-4-12-14(8(2)24-20-12)16(22)23-9(3)15(21)19-13-6-5-10(17)7-11(13)18/h5-7,9H,4H2,1-3H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 354.77 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 9059645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).