2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid

C18H21NO6 — CID 164678710

IUPAC2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC1(Cc2ccccc2)C(=O)ON=C1C
InChIInChI=1S/C18H21NO6/c1-4-17(5-2,14(20)21)15(22)24-18(12(3)19-25-16(18)23)11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyJERNXUJQZRRDLY-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.33
Rot. Bonds7

About 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid

2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid (PubChem CID 164678710) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
PubChem CID164678710
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC1(Cc2ccccc2)C(=O)ON=C1C
InChIInChI=1S/C18H21NO6/c1-4-17(5-2,14(20)21)15(22)24-18(12(3)19-25-16(18)23)11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyJERNXUJQZRRDLY-UHFFFAOYSA-N
XLogP2.33
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3-fluoro-4-methylphenyl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
CID 89503917
4,4-Diethyl-3-(4-fluorophenyl)-1,2-oxazole-5,5-dicarboxylic acid
CID 175539969
methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10987810
2-(2-Benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonyl-2-ethylbutanoic acid
CID 132557276
1-(2-Benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid
CID 132557279
dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate
CID 134974279
ethyl (4R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
CID 135029173
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
CID 154718885
1-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677148
1-[(5-Oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677149
1-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677150
2-Ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid
CID 164678711

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid (CID 164678710) is 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)OC1(Cc2ccccc2)C(=O)ON=C1C.
What is the InChIKey of 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
The InChIKey is JERNXUJQZRRDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-17(5-2,14(20)21)15(22)24-18(12(3)19-25-16(18)23)11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid is sourced from PubChem (CID 164678710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).