methyl 2-methyl-3-phenyloxirane-2-carboxylate

C11H12O3 — CID 12728521

IUPACmethyl 2-methyl-3-phenyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1c1ccccc1
InChIInChI=1S/C11H12O3/c1-11(10(12)13-2)9(14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyCPPPKJUXIISPJL-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.69
Rot. Bonds2

About methyl 2-methyl-3-phenyloxirane-2-carboxylate

methyl 2-methyl-3-phenyloxirane-2-carboxylate (PubChem CID 12728521) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 2-methyl-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-phenyloxirane-2-carboxylate
PubChem CID12728521
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 2-methyl-3-phenyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1c1ccccc1
InChIInChI=1S/C11H12O3/c1-11(10(12)13-2)9(14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyCPPPKJUXIISPJL-UHFFFAOYSA-N
XLogP1.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.69
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 2-methyl-3-phenyloxirane-2-carboxylate?
The IUPAC name of methyl 2-methyl-3-phenyloxirane-2-carboxylate (CID 12728521) is methyl 2-methyl-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-phenyloxirane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-3-phenyloxirane-2-carboxylate is COC(=O)C1(C)OC1c1ccccc1.
What is the InChIKey of methyl 2-methyl-3-phenyloxirane-2-carboxylate?
The InChIKey is CPPPKJUXIISPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(10(12)13-2)9(14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of methyl 2-methyl-3-phenyloxirane-2-carboxylate?
methyl 2-methyl-3-phenyloxirane-2-carboxylate has a molecular weight of 192.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 12728521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).