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

C19H20F3NO8 — CID 71474688

IUPACethyl (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
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@](C(C)=O)(C(=O)OCC)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO8/c1-4-29-16(26)15(25)14-13(11-6-8-12(9-7-11)19(20,21)22)18(10(3)24,31-23(14)28)17(27)30-5-2/h6-9,13,15,25H,4-5H2,1-3H3/t13-,15+,18+/m1/s1
InChIKeyJYROAZSBPJMWCA-XUWXXGDYSA-N
MW447.36 g/mol
LogP1.50
Rot. Bonds7

About 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

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 (PubChem CID 71474688) has the molecular formula C19H20F3NO8 and a molecular weight of 447.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID71474688
Molecular FormulaC19H20F3NO8
Molecular Weight447.36 g/mol
Exact Mass447.11
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@](C(C)=O)(C(=O)OCC)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO8/c1-4-29-16(26)15(25)14-13(11-6-8-12(9-7-11)19(20,21)22)18(10(3)24,31-23(14)28)17(27)30-5-2/h6-9,13,15,25H,4-5H2,1-3H3/t13-,15+,18+/m1/s1
InChIKeyJYROAZSBPJMWCA-XUWXXGDYSA-N
XLogP1.50
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate
CID 123416880
ethyl (4R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
CID 135029173
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
3-[3-benzyl-5-ethoxycarbonyl-5-(hydroxymethyl)-4H-1,2-oxazol-4-yl]propanoic acid
CID 141057557
ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
CID 71474640
ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71474641
ethyl (4R,5R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71474690
ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate
CID 71475342
ethyl (4R,5R)-5-acetyl-4-(4-bromophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71475367
ethyl (4S,5R)-4-(2-chlorophenyl)-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-5-[(1R)-1-hydroxyethyl]-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71475382
ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
CID 71475383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@](C(C)=O)(C(=O)OCC)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is JYROAZSBPJMWCA-XUWXXGDYSA-N. The full InChI is InChI=1S/C19H20F3NO8/c1-4-29-16(26)15(25)14-13(11-6-8-12(9-7-11)19(20,21)22)18(10(3)24,31-23(14)28)17(27)30-5-2/h6-9,13,15,25H,4-5H2,1-3H3/t13-,15+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71474688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).