ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate

C15H17NO6 — CID 71474690

IUPACethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)=O)O[N+]([O-])=C(CO)[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO6/c1-3-21-14(19)15(10(2)18)13(11-7-5-4-6-8-11)12(9-17)16(20)22-15/h4-8,13,17H,3,9H2,1-2H3/t13-,15+/m1/s1
InChIKeyJUZHYFDXVBVKQJ-HIFRSBDPSA-N
MW307.30 g/mol
LogP0.55
Rot. Bonds5

About ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate

ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate (PubChem CID 71474690) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
PubChem CID71474690
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Nameethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)=O)O[N+]([O-])=C(CO)[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO6/c1-3-21-14(19)15(10(2)18)13(11-7-5-4-6-8-11)12(9-17)16(20)22-15/h4-8,13,17H,3,9H2,1-2H3/t13-,15+/m1/s1
InChIKeyJUZHYFDXVBVKQJ-HIFRSBDPSA-N
XLogP0.55
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate (CID 71474690) is ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate is CCOC(=O)[C@@]1(C(C)=O)O[N+]([O-])=C(CO)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate?
The InChIKey is JUZHYFDXVBVKQJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H17NO6/c1-3-21-14(19)15(10(2)18)13(11-7-5-4-6-8-11)12(9-17)16(20)22-15/h4-8,13,17H,3,9H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate?
ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate has a molecular weight of 307.30 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate is sourced from PubChem (CID 71474690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).