ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate

C18H21NO8 — CID 71475386

IUPACethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-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]1c1ccccc1
InChIInChI=1S/C18H21NO8/c1-4-25-16(22)15(21)14-13(12-9-7-6-8-10-12)18(11(3)20,27-19(14)24)17(23)26-5-2/h6-10,13,15,21H,4-5H2,1-3H3/t13-,15+,18+/m1/s1
InChIKeyPZVUUMZHBCBCJH-XUWXXGDYSA-N
MW379.37 g/mol
LogP0.48
Rot. Bonds7

About ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-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-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate (PubChem CID 71475386) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-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-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
PubChem CID71475386
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Nameethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-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]1c1ccccc1
InChIInChI=1S/C18H21NO8/c1-4-25-16(22)15(21)14-13(12-9-7-6-8-10-12)18(11(3)20,27-19(14)24)17(23)26-5-2/h6-10,13,15,21H,4-5H2,1-3H3/t13-,15+,18+/m1/s1
InChIKeyPZVUUMZHBCBCJH-XUWXXGDYSA-N
XLogP0.48
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.48
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-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate (CID 71475386) is ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-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-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-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]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate?
The InChIKey is PZVUUMZHBCBCJH-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H21NO8/c1-4-25-16(22)15(21)14-13(12-9-7-6-8-10-12)18(11(3)20,27-19(14)24)17(23)26-5-2/h6-10,13,15,21H,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-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-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 0.48, 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-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate is sourced from PubChem (CID 71475386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).