ethyl 3-(2-phenylethyl)oxirane-2-carboxylate

C13H16O3 — CID 12714568

IUPACethyl 3-(2-phenylethyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-15-13(14)12-11(16-12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyPHELCGTVGDUBTE-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.95
Rot. Bonds5

About ethyl 3-(2-phenylethyl)oxirane-2-carboxylate

ethyl 3-(2-phenylethyl)oxirane-2-carboxylate (PubChem CID 12714568) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-(2-phenylethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-phenylethyl)oxirane-2-carboxylate
PubChem CID12714568
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-(2-phenylethyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-15-13(14)12-11(16-12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyPHELCGTVGDUBTE-UHFFFAOYSA-N
XLogP1.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-phenylethyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-(2-phenylethyl)oxirane-2-carboxylate (CID 12714568) is ethyl 3-(2-phenylethyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-phenylethyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(2-phenylethyl)oxirane-2-carboxylate is CCOC(=O)C1OC1CCc1ccccc1.
What is the InChIKey of ethyl 3-(2-phenylethyl)oxirane-2-carboxylate?
The InChIKey is PHELCGTVGDUBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-15-13(14)12-11(16-12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(2-phenylethyl)oxirane-2-carboxylate?
ethyl 3-(2-phenylethyl)oxirane-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-phenylethyl)oxirane-2-carboxylate is sourced from PubChem (CID 12714568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).