ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

C12H13NO5 — CID 134905535

IUPACethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(c2ccccc2)C1O
InChIInChI=1S/C12H13NO5/c1-2-17-12(15)9-10(14)11(18-13(9)16)8-6-4-3-5-7-8/h3-7,10-11,14H,2H2,1H3
InChIKeyKGZBVERCUWWFRD-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.55
Rot. Bonds3

About ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (PubChem CID 134905535) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
PubChem CID134905535
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(c2ccccc2)C1O
InChIInChI=1S/C12H13NO5/c1-2-17-12(15)9-10(14)11(18-13(9)16)8-6-4-3-5-7-8/h3-7,10-11,14H,2H2,1H3
InChIKeyKGZBVERCUWWFRD-UHFFFAOYSA-N
XLogP0.55
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 11414835
ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 10601307
ethyl [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenyloxan-2-yl]methyl carbonate
CID 71570396
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
CID 158970570
CID 158970570
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate
CID 177408225
ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
CID 100962875
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
ethyl 1,3-dimethyl-6-oxo-2-phenyl-2H-pyrimidine-4-carboxylate
CID 102408068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (CID 134905535) is ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is CCOC(=O)C1=[N+]([O-])OC(c2ccccc2)C1O.
What is the InChIKey of ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The InChIKey is KGZBVERCUWWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-17-12(15)9-10(14)11(18-13(9)16)8-6-4-3-5-7-8/h3-7,10-11,14H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is sourced from PubChem (CID 134905535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).