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

C16H17BrN2O4 — CID 18192400

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O4/c1-4-13-14(9(2)23-19-13)16(21)22-10(3)15(20)18-12-7-5-11(17)6-8-12/h5-8,10H,4H2,1-3H3,(H,18,20)
InChIKeyJIOHLLYSLTWFNR-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.49
Rot. Bonds5

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

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 18192400) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID18192400
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O4/c1-4-13-14(9(2)23-19-13)16(21)22-10(3)15(20)18-12-7-5-11(17)6-8-12/h5-8,10H,4H2,1-3H3,(H,18,20)
InChIKeyJIOHLLYSLTWFNR-UHFFFAOYSA-N
XLogP3.49
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059616
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 55367402
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059629
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531358
[(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
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507459
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059645
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535392
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535395
N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 18274326
[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42969510

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 18192400) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is JIOHLLYSLTWFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-4-13-14(9(2)23-19-13)16(21)22-10(3)15(20)18-12-7-5-11(17)6-8-12/h5-8,10H,4H2,1-3H3,(H,18,20).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 18192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).