ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate

C12H13NO4 — CID 131845862

IUPACethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(O)(c2ccccc2)C1
InChIInChI=1S/C12H13NO4/c1-2-16-11(14)10-8-12(15,17-13-10)9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3
InChIKeyKPUKEFMXQLVGFN-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.17
Rot. Bonds3

About ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate

ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate (PubChem CID 131845862) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
PubChem CID131845862
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(O)(c2ccccc2)C1
InChIInChI=1S/C12H13NO4/c1-2-16-11(14)10-8-12(15,17-13-10)9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3
InChIKeyKPUKEFMXQLVGFN-UHFFFAOYSA-N
XLogP1.17
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155
ethyl 6-phenyl-6-trimethylsilyloxy-4,5-dihydrooxazine-3-carboxylate
CID 14688503
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid;ethyl acetate
CID 161249759
(5S)-3-ethoxycarbonyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 71351524
2-aminopropan-2-yl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 175392819
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657465
ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate
CID 15923805
ethyl 5-phenyl-4H-pyrazole-3-carboxylate
CID 45069301
ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 126965212
ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate
CID 139217887
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate (CID 131845862) is ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(O)(c2ccccc2)C1.
What is the InChIKey of ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate?
The InChIKey is KPUKEFMXQLVGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-16-11(14)10-8-12(15,17-13-10)9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3.
What are the key properties of ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate?
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 131845862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).