ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate

C13H15NO4 — CID 54049560

IUPACethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(C(=O)NCc2ccccc2)CO1
InChIInChI=1S/C13H15NO4/c1-2-17-12(16)13(9-18-13)11(15)14-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)
InChIKeyLRYBNOZIZLBVAV-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.63
Rot. Bonds5

About ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate

ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate (PubChem CID 54049560) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
PubChem CID54049560
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(C(=O)NCc2ccccc2)CO1
InChIInChI=1S/C13H15NO4/c1-2-17-12(16)13(9-18-13)11(15)14-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)
InChIKeyLRYBNOZIZLBVAV-UHFFFAOYSA-N
XLogP0.63
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.63
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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Related Compounds

ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
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benzene;ethyl N-benzylcarbamate
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ethyl N-(benzylcarbamoyl)carbamate
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CID 63524439
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
N-benzylacetamide;ethanamine
CID 22257034
ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 145402428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate (CID 54049560) is ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate is CCOC(=O)C1(C(=O)NCc2ccccc2)CO1.
What is the InChIKey of ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate?
The InChIKey is LRYBNOZIZLBVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-17-12(16)13(9-18-13)11(15)14-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15).
What are the key properties of ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate?
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate is sourced from PubChem (CID 54049560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).