methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate

C9H9NO5 — CID 142907459

IUPACmethyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1=CC=C2NC(=O)OC21CO
InChIInChI=1S/C9H9NO5/c1-14-7(12)5-2-3-6-9(5,4-11)15-8(13)10-6/h2-3,11H,4H2,1H3,(H,10,13)
InChIKeyWKWGXHXZVYWHJM-UHFFFAOYSA-N
MW211.17 g/mol
LogP-0.55
Rot. Bonds2

About methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate

methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate (PubChem CID 142907459) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
PubChem CID142907459
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1=CC=C2NC(=O)OC21CO
InChIInChI=1S/C9H9NO5/c1-14-7(12)5-2-3-6-9(5,4-11)15-8(13)10-6/h2-3,11H,4H2,1H3,(H,10,13)
InChIKeyWKWGXHXZVYWHJM-UHFFFAOYSA-N
XLogP-0.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-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 methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate (CID 142907459) is methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate is COC(=O)C1=CC=C2NC(=O)OC21CO.
What is the InChIKey of methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
The InChIKey is WKWGXHXZVYWHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-14-7(12)5-2-3-6-9(5,4-11)15-8(13)10-6/h2-3,11H,4H2,1H3,(H,10,13).
What are the key properties of methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate has a molecular weight of 211.17 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 142907459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).