ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate

C17H19NO6 — CID 123416880

IUPACethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1=NOC(C(C)=O)(C(C)=O)C1c1ccccc1
InChIInChI=1S/C17H19NO6/c1-4-23-16(22)15(21)14-13(12-8-6-5-7-9-12)17(10(2)19,11(3)20)24-18-14/h5-9,13,15,21H,4H2,1-3H3
InChIKeyQHACMLBIOJRJON-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.00
Rot. Bonds6

About ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate

ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate (PubChem CID 123416880) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate
PubChem CID123416880
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1=NOC(C(C)=O)(C(C)=O)C1c1ccccc1
InChIInChI=1S/C17H19NO6/c1-4-23-16(22)15(21)14-13(12-8-6-5-7-9-12)17(10(2)19,11(3)20)24-18-14/h5-9,13,15,21H,4H2,1-3H3
InChIKeyQHACMLBIOJRJON-UHFFFAOYSA-N
XLogP1.00
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluorophenyl)-5-ethyl-4-(3-methoxy-3-oxopropyl)-4H-1,2-oxazole-5-carboxylic acid
CID 152090853
methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 15395158
ethyl (4R,5R)-5-acetyl-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71474645
methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135026126
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-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 139125464
3-[(4R,5S)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propyl 2,2-dimethylpropanoate
CID 146018738
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
CID 154718885
9alpha-Hydroxy-4,8-dimethyl-3'-phenyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one-12-spiro-5'-isoxazole monohydrate
CID 168303323
ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-4-(4-fluorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71474644
ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71474688
ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate
CID 88747005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate (CID 123416880) is ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1=NOC(C(C)=O)(C(C)=O)C1c1ccccc1.
What is the InChIKey of ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate?
The InChIKey is QHACMLBIOJRJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-23-16(22)15(21)14-13(12-8-6-5-7-9-12)17(10(2)19,11(3)20)24-18-14/h5-9,13,15,21H,4H2,1-3H3.
What are the key properties of ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate?
ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate has a molecular weight of 333.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 123416880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).