2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid

C19H23NO6 — CID 164678711

IUPAC2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid
SMILESCCCC1(OC(=O)C(CC)(CC)C(=O)O)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C19H23NO6/c1-4-12-19(25-16(23)18(5-2,6-3)15(21)22)14(20-26-17(19)24)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,21,22)
InChIKeyCJMOJNLBEPUIJY-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.92
Rot. Bonds8

About 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid

2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid (PubChem CID 164678711) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid
PubChem CID164678711
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid
SMILESCCCC1(OC(=O)C(CC)(CC)C(=O)O)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C19H23NO6/c1-4-12-19(25-16(23)18(5-2,6-3)15(21)22)14(20-26-17(19)24)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,21,22)
InChIKeyCJMOJNLBEPUIJY-UHFFFAOYSA-N
XLogP2.92
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.92
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
diethyl 3-(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxylate
CID 164852901
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
1-(2-Benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid
CID 132557279
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-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
CID 164678710
2-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
CID 164678712
1-[[4-(1-Carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164678715

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid (CID 164678711) is 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid is CCCC1(OC(=O)C(CC)(CC)C(=O)O)C(=O)ON=C1c1ccccc1.
What is the InChIKey of 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid?
The InChIKey is CJMOJNLBEPUIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-12-19(25-16(23)18(5-2,6-3)15(21)22)14(20-26-17(19)24)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,21,22).
What are the key properties of 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid?
2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 164678711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).