ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate

C17H19NO7 — CID 71475385

IUPACethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])OC(C(C)=O)(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO7/c1-4-24-16(22)15(21)14-13(12-8-6-5-7-9-12)17(10(2)19,11(3)20)25-18(14)23/h5-9,13,15,21H,4H2,1-3H3/t13-,15+/m1/s1
InChIKeyFYHNFOZTWGEYRI-HIFRSBDPSA-N
MW349.34 g/mol
LogP0.51
Rot. Bonds6

About ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate

ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate (PubChem CID 71475385) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
PubChem CID71475385
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Nameethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])OC(C(C)=O)(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO7/c1-4-24-16(22)15(21)14-13(12-8-6-5-7-9-12)17(10(2)19,11(3)20)25-18(14)23/h5-9,13,15,21H,4H2,1-3H3/t13-,15+/m1/s1
InChIKeyFYHNFOZTWGEYRI-HIFRSBDPSA-N
XLogP0.51
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate (CID 71475385) is ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)C1=[N+]([O-])OC(C(C)=O)(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The InChIKey is FYHNFOZTWGEYRI-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H19NO7/c1-4-24-16(22)15(21)14-13(12-8-6-5-7-9-12)17(10(2)19,11(3)20)25-18(14)23/h5-9,13,15,21H,4H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate has a molecular weight of 349.34 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4R)-5,5-diacetyl-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 71475385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).