ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate

C6H7NO4 — CID 98010065

IUPACethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=NOC1=O
InChIInChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3/t4-/m1/s1
InChIKeyXFJOSWQAWIEBRS-SCSAIBSYSA-N
MW157.12 g/mol
LogP-0.29
Rot. Bonds2

About ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate

ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate (PubChem CID 98010065) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate
PubChem CID98010065
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Nameethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=NOC1=O
InChIInChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3/t4-/m1/s1
InChIKeyXFJOSWQAWIEBRS-SCSAIBSYSA-N
XLogP-0.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze ethyl (4R)-5-oxo-4H-1,2-oxazole-4-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 (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate (CID 98010065) is ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate is CCOC(=O)[C@H]1C=NOC1=O.
What is the InChIKey of ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The InChIKey is XFJOSWQAWIEBRS-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3/t4-/m1/s1.
What are the key properties of ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate?
ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate has a molecular weight of 157.12 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-oxo-4H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 98010065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).