methyl 3,3-diphenyloxirane-2-carboxylate

C16H14O3 — CID 10587027

IUPACmethyl 3,3-diphenyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c1-18-15(17)14-16(19-14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
InChIKeyILXKNKDKHCSQTL-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.50
Rot. Bonds3

About methyl 3,3-diphenyloxirane-2-carboxylate

methyl 3,3-diphenyloxirane-2-carboxylate (PubChem CID 10587027) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3,3-diphenyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-diphenyloxirane-2-carboxylate
PubChem CID10587027
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Namemethyl 3,3-diphenyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c1-18-15(17)14-16(19-14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
InChIKeyILXKNKDKHCSQTL-UHFFFAOYSA-N
XLogP2.50
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.50
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 methyl 3,3-diphenyloxirane-2-carboxylate?
The IUPAC name of methyl 3,3-diphenyloxirane-2-carboxylate (CID 10587027) is methyl 3,3-diphenyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3,3-diphenyloxirane-2-carboxylate?
The canonical SMILES for methyl 3,3-diphenyloxirane-2-carboxylate is COC(=O)C1OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3,3-diphenyloxirane-2-carboxylate?
The InChIKey is ILXKNKDKHCSQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-18-15(17)14-16(19-14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3.
What are the key properties of methyl 3,3-diphenyloxirane-2-carboxylate?
methyl 3,3-diphenyloxirane-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-diphenyloxirane-2-carboxylate is sourced from PubChem (CID 10587027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).