ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate

C13H15NO4 — CID 117059885

IUPACethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(C(N)=O)OC1c1ccc(C)cc1
InChIInChI=1S/C13H15NO4/c1-3-17-12(16)13(11(14)15)10(18-13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,14,15)
InChIKeyKZFBQIAYNIDMHS-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.85
Rot. Bonds4

About ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate

ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate (PubChem CID 117059885) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
PubChem CID117059885
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(C(N)=O)OC1c1ccc(C)cc1
InChIInChI=1S/C13H15NO4/c1-3-17-12(16)13(11(14)15)10(18-13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,14,15)
InChIKeyKZFBQIAYNIDMHS-UHFFFAOYSA-N
XLogP0.85
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate (CID 117059885) is ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate is CCOC(=O)C1(C(N)=O)OC1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate?
The InChIKey is KZFBQIAYNIDMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-12(16)13(11(14)15)10(18-13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,14,15).
What are the key properties of ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate?
ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 117059885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).