ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate

C13H13NO4 — CID 134908802

IUPACethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1[nH]oc(=O)c1Cc1ccccc1
InChIInChI=1S/C13H13NO4/c1-2-17-13(16)11-10(12(15)18-14-11)8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyBSNYGKNCPXDKNC-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.74
Rot. Bonds4

About ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate

ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate (PubChem CID 134908802) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate
PubChem CID134908802
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1[nH]oc(=O)c1Cc1ccccc1
InChIInChI=1S/C13H13NO4/c1-2-17-13(16)11-10(12(15)18-14-11)8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyBSNYGKNCPXDKNC-UHFFFAOYSA-N
XLogP1.74
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate (CID 134908802) is ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate is CCOC(=O)c1[nH]oc(=O)c1Cc1ccccc1.
What is the InChIKey of ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate?
The InChIKey is BSNYGKNCPXDKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-17-13(16)11-10(12(15)18-14-11)8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3.
What are the key properties of ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate?
ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 134908802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).