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

C17H18ClNO7 — CID 71475383

IUPACethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-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]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO7/c1-4-25-16(23)15(22)14-13(11-5-7-12(18)8-6-11)17(9(2)20,10(3)21)26-19(14)24/h5-8,13,15,22H,4H2,1-3H3/t13-,15+/m1/s1
InChIKeyYRNVZESSWSSSFI-HIFRSBDPSA-N
MW383.78 g/mol
LogP1.16
Rot. Bonds6

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

ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate (PubChem CID 71475383) has the molecular formula C17H18ClNO7 and a molecular weight of 383.78 g/mol. Its IUPAC name is ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
PubChem CID71475383
Molecular FormulaC17H18ClNO7
Molecular Weight383.78 g/mol
Exact Mass383.08
IUPAC Nameethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-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]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO7/c1-4-25-16(23)15(22)14-13(11-5-7-12(18)8-6-11)17(9(2)20,10(3)21)26-19(14)24/h5-8,13,15,22H,4H2,1-3H3/t13-,15+/m1/s1
InChIKeyYRNVZESSWSSSFI-HIFRSBDPSA-N
XLogP1.16
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 51.16
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-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate (CID 71475383) is ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-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]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The InChIKey is YRNVZESSWSSSFI-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H18ClNO7/c1-4-25-16(23)15(22)14-13(11-5-7-12(18)8-6-11)17(9(2)20,10(3)21)26-19(14)24/h5-8,13,15,22H,4H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate has a molecular weight of 383.78 g/mol, XLogP of 1.16, 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-4-(4-chlorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 71475383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).