ethyl 2,3-diphenyloxirane-2-carboxylate

C17H16O3 — CID 12916722

IUPACethyl 2,3-diphenyloxirane-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C17H16O3/c1-2-19-16(18)17(14-11-7-4-8-12-14)15(20-17)13-9-5-3-6-10-13/h3-12,15H,2H2,1H3
InChIKeyISRKMULRVGXHNB-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.22
Rot. Bonds4

About ethyl 2,3-diphenyloxirane-2-carboxylate

ethyl 2,3-diphenyloxirane-2-carboxylate (PubChem CID 12916722) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2,3-diphenyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-diphenyloxirane-2-carboxylate
PubChem CID12916722
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Nameethyl 2,3-diphenyloxirane-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C17H16O3/c1-2-19-16(18)17(14-11-7-4-8-12-14)15(20-17)13-9-5-3-6-10-13/h3-12,15H,2H2,1H3
InChIKeyISRKMULRVGXHNB-UHFFFAOYSA-N
XLogP3.22
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.22
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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Related Compounds

diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
ethyl 3-methyl-4,5-diphenyl-5H-1,2-oxazole-4-carboxylate
CID 10852384
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102396508
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 3-ethenyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 177477129
ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate
CID 102325146
diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522763

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-diphenyloxirane-2-carboxylate?
The IUPAC name of ethyl 2,3-diphenyloxirane-2-carboxylate (CID 12916722) is ethyl 2,3-diphenyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2,3-diphenyloxirane-2-carboxylate?
The canonical SMILES for ethyl 2,3-diphenyloxirane-2-carboxylate is CCOC(=O)C1(c2ccccc2)OC1c1ccccc1.
What is the InChIKey of ethyl 2,3-diphenyloxirane-2-carboxylate?
The InChIKey is ISRKMULRVGXHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-19-16(18)17(14-11-7-4-8-12-14)15(20-17)13-9-5-3-6-10-13/h3-12,15H,2H2,1H3.
What are the key properties of ethyl 2,3-diphenyloxirane-2-carboxylate?
ethyl 2,3-diphenyloxirane-2-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-diphenyloxirane-2-carboxylate is sourced from PubChem (CID 12916722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).