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

C12H14O3 — CID 6501

IUPACethyl 3-methyl-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChIKeyLQKRYVGRPXFFAV-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.86
Rot. Bonds3

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

ethyl 3-methyl-3-phenyloxirane-2-carboxylate (PubChem CID 6501) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 3-methyl-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-3-phenyloxirane-2-carboxylate
PubChem CID6501
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 3-methyl-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChIKeyLQKRYVGRPXFFAV-UHFFFAOYSA-N
XLogP1.86
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.86
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

Ethyl 3-phenylglycidate
CID 8469
Methoxyphenylacetic acid
CID 107202
Ethyl 3-methyl-3-(p-tolyl)glycidate
CID 5362581
METHYL beta-PHENYLGLYCIDATE
CID 86834
Ethoxydiphenylacetic acid
CID 24119
(+)-O-Acetyl-L-mandelic Acid
CID 6923379
O-Acetylmandelic acid
CID 225215
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011
methyl (2S,3S)-3-phenyloxirane-2-carboxylate
CID 146578
2,2-Dimethyl-5-phenyloxolan-3-one
CID 568892
Diphenylmethoxyacetic acid
CID 30620
Ethyl 2-(5-phenylpentyl)oxirane-2-carboxylate
CID 54216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-phenyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-methyl-3-phenyloxirane-2-carboxylate (CID 6501) is ethyl 3-methyl-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-3-phenyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-3-phenyloxirane-2-carboxylate is CCOC(=O)C1OC1(C)c1ccccc1.
What is the InChIKey of ethyl 3-methyl-3-phenyloxirane-2-carboxylate?
The InChIKey is LQKRYVGRPXFFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-3-phenyloxirane-2-carboxylate?
ethyl 3-methyl-3-phenyloxirane-2-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 6501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).