ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate

C14H17ClO3 — CID 79298144

IUPACethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(C)c1ccccc1Cl
InChIInChI=1S/C14H17ClO3/c1-4-14(12(16)17-5-2)13(3,18-14)10-8-6-7-9-11(10)15/h6-9H,4-5H2,1-3H3
InChIKeyCEASXSRCROORGG-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate

ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate (PubChem CID 79298144) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
PubChem CID79298144
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(C)c1ccccc1Cl
InChIInChI=1S/C14H17ClO3/c1-4-14(12(16)17-5-2)13(3,18-14)10-8-6-7-9-11(10)15/h6-9H,4-5H2,1-3H3
InChIKeyCEASXSRCROORGG-UHFFFAOYSA-N
XLogP3.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.30
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-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate
CID 83048631
ethyl 3-(2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate
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ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
CID 79298904
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
ethyl 2-fluoro-3-methyl-3-phenyloxirane-2-carboxylate
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ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate
CID 83047457
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
ethyl 4-(3-chloro-2-methylphenyl)piperidine-4-carboxylate
CID 20511819
ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate
CID 96549803
ethyl 2-ethyl-1-oxaspiro[2.2]pentane-2-carboxylate
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ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate (CID 79298144) is ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate is CCOC(=O)C1(CC)OC1(C)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
The InChIKey is CEASXSRCROORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-4-14(12(16)17-5-2)13(3,18-14)10-8-6-7-9-11(10)15/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate has a molecular weight of 268.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 79298144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).