ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate

C12H14O4 — CID 174756675

IUPACethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(c2cccc(OC)c2)CO1
InChIInChI=1S/C12H14O4/c1-3-15-11(13)12(8-16-12)9-5-4-6-10(7-9)14-2/h4-7H,3,8H2,1-2H3
InChIKeyWWRNESFRGKSRQE-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.48
Rot. Bonds4

About ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate

ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 174756675) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
PubChem CID174756675
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(c2cccc(OC)c2)CO1
InChIInChI=1S/C12H14O4/c1-3-15-11(13)12(8-16-12)9-5-4-6-10(7-9)14-2/h4-7H,3,8H2,1-2H3
InChIKeyWWRNESFRGKSRQE-UHFFFAOYSA-N
XLogP1.48
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3S)-2-(3-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240167
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CID 170387969
ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
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hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
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CID 90419521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate (CID 174756675) is ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate is CCOC(=O)C1(c2cccc(OC)c2)CO1.
What is the InChIKey of ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is WWRNESFRGKSRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-11(13)12(8-16-12)9-5-4-6-10(7-9)14-2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate?
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 174756675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).