ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate

C13H13NO4 — CID 125265673

IUPACethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1[C@H](O)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-2-17-13(16)10-8-18-14-11(10)12(15)9-6-4-3-5-7-9/h3-8,12,15H,2H2,1H3/t12-/m1/s1
InChIKeyYQVHONBSVNCWQC-GFCCVEGCSA-N
MW247.25 g/mol
LogP1.93
Rot. Bonds4

About ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate

ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate (PubChem CID 125265673) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
PubChem CID125265673
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1[C@H](O)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-2-17-13(16)10-8-18-14-11(10)12(15)9-6-4-3-5-7-9/h3-8,12,15H,2H2,1H3/t12-/m1/s1
InChIKeyYQVHONBSVNCWQC-GFCCVEGCSA-N
XLogP1.93
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
CID 10831073
ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate
CID 154642707
ethyl 3-(methoxymethyl)-1,2-oxazole-4-carboxylate
CID 168845716
ethyl 3-(4-ethylphenyl)-1,2-oxazole-4-carboxylate
CID 867446
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-(2-methoxyethyl)-1,2-oxazole-4-carboxylate
CID 168852129
ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate
CID 154642732
ethyl 3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxylate
CID 154642728
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate (CID 125265673) is ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate is CCOC(=O)c1conc1[C@H](O)c1ccccc1.
What is the InChIKey of ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate?
The InChIKey is YQVHONBSVNCWQC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-17-13(16)10-8-18-14-11(10)12(15)9-6-4-3-5-7-9/h3-8,12,15H,2H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate?
ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 125265673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).