methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate

C10H13NO4 — CID 58226094

IUPACmethyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(=O)ON=C1C1CCCC1
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-8(11-15-10(7)13)6-4-2-3-5-6/h6-7H,2-5H2,1H3
InChIKeyXFCNZBFNHZJSBV-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.88
Rot. Bonds2

About methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate

methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate (PubChem CID 58226094) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate
PubChem CID58226094
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(=O)ON=C1C1CCCC1
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-8(11-15-10(7)13)6-4-2-3-5-6/h6-7H,2-5H2,1H3
InChIKeyXFCNZBFNHZJSBV-UHFFFAOYSA-N
XLogP0.88
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.88
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate (CID 58226094) is methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate is COC(=O)C1C(=O)ON=C1C1CCCC1.
What is the InChIKey of methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate?
The InChIKey is XFCNZBFNHZJSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-9(12)7-8(11-15-10(7)13)6-4-2-3-5-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate?
methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 58226094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).