ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate

C7H9NO4 — CID 178200808

IUPACethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(CO)no1
InChIInChI=1S/C7H9NO4/c1-2-11-7(10)6-3-5(4-9)8-12-6/h3,9H,2,4H2,1H3
InChIKeyXRAPPFSIIXGSNO-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.34
Rot. Bonds3

About ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate

ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate (PubChem CID 178200808) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate
PubChem CID178200808
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Nameethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(CO)no1
InChIInChI=1S/C7H9NO4/c1-2-11-7(10)6-3-5(4-9)8-12-6/h3,9H,2,4H2,1H3
InChIKeyXRAPPFSIIXGSNO-UHFFFAOYSA-N
XLogP0.34
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate (CID 178200808) is ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(CO)no1.
What is the InChIKey of ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate?
The InChIKey is XRAPPFSIIXGSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-11-7(10)6-3-5(4-9)8-12-6/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate?
ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate has a molecular weight of 171.15 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 178200808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).