ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

C13H15NO6 — CID 11414835

IUPACethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])O[C@@H]([C@@H](O)c2ccccc2)C1O
InChIInChI=1S/C13H15NO6/c1-2-19-13(17)9-11(16)12(20-14(9)18)10(15)8-6-4-3-5-7-8/h3-7,10-12,15-16H,2H2,1H3/t10-,11?,12-/m0/s1
InChIKeyPVCGVAHMCFCEMJ-PRWSFJOGSA-N
MW281.26 g/mol
LogP-0.09
Rot. Bonds4

About ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (PubChem CID 11414835) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
PubChem CID11414835
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])O[C@@H]([C@@H](O)c2ccccc2)C1O
InChIInChI=1S/C13H15NO6/c1-2-19-13(17)9-11(16)12(20-14(9)18)10(15)8-6-4-3-5-7-8/h3-7,10-12,15-16H,2H2,1H3/t10-,11?,12-/m0/s1
InChIKeyPVCGVAHMCFCEMJ-PRWSFJOGSA-N
XLogP-0.09
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 134905535
ethyl (2S,3R)-3-[(R)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 11481451
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 2-[3-hydroxy-2-[hydroxy(phenyl)methyl]cyclopentyl]acetate
CID 146603555

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The IUPAC name of ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (CID 11414835) is ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is CCOC(=O)C1=[N+]([O-])O[C@@H]([C@@H](O)c2ccccc2)C1O.
What is the InChIKey of ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The InChIKey is PVCGVAHMCFCEMJ-PRWSFJOGSA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-19-13(17)9-11(16)12(20-14(9)18)10(15)8-6-4-3-5-7-8/h3-7,10-12,15-16H,2H2,1H3/t10-,11?,12-/m0/s1.
What are the key properties of ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate has a molecular weight of 281.26 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is sourced from PubChem (CID 11414835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).