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

C19H23NO8 — CID 71474641

IUPACethyl (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
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@](C(C)=O)(C(=O)OCC)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C19H23NO8/c1-5-26-17(23)16(22)15-14(13-9-7-11(3)8-10-13)19(12(4)21,28-20(15)25)18(24)27-6-2/h7-10,14,16,22H,5-6H2,1-4H3/t14-,16+,19+/m1/s1
InChIKeySQSGRSSQXALZMP-ALKREAHSSA-N
MW393.39 g/mol
LogP0.79
Rot. Bonds7

About 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

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 (PubChem CID 71474641) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID71474641
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@](C(C)=O)(C(=O)OCC)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C19H23NO8/c1-5-26-17(23)16(22)15-14(13-9-7-11(3)8-10-13)19(12(4)21,28-20(15)25)18(24)27-6-2/h7-10,14,16,22H,5-6H2,1-4H3/t14-,16+,19+/m1/s1
InChIKeySQSGRSSQXALZMP-ALKREAHSSA-N
XLogP0.79
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-4-(4-methylphenyl)-2-oxido-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]-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate (CID 71474641) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](O)C1=[N+]([O-])O[C@](C(C)=O)(C(=O)OCC)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is SQSGRSSQXALZMP-ALKREAHSSA-N. The full InChI is InChI=1S/C19H23NO8/c1-5-26-17(23)16(22)15-14(13-9-7-11(3)8-10-13)19(12(4)21,28-20(15)25)18(24)27-6-2/h7-10,14,16,22H,5-6H2,1-4H3/t14-,16+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.39 g/mol, XLogP of 0.79, 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]-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate is sourced from PubChem (CID 71474641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).