ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate

C13H16O4 — CID 11264847

IUPACethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C13H16O4/c1-4-16-12(14)13(2)11(17-13)9-5-7-10(15-3)8-6-9/h5-8,11H,4H2,1-3H3/t11-,13+/m1/s1
InChIKeyKBHLBCXEIOCKHK-YPMHNXCESA-N
MW236.27 g/mol
LogP2.09
Rot. Bonds4

About ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate

ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate (PubChem CID 11264847) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
PubChem CID11264847
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C13H16O4/c1-4-16-12(14)13(2)11(17-13)9-5-7-10(15-3)8-6-9/h5-8,11H,4H2,1-3H3/t11-,13+/m1/s1
InChIKeyKBHLBCXEIOCKHK-YPMHNXCESA-N
XLogP2.09
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate (CID 11264847) is ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate is CCOC(=O)[C@@]1(C)O[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
The InChIKey is KBHLBCXEIOCKHK-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16O4/c1-4-16-12(14)13(2)11(17-13)9-5-7-10(15-3)8-6-9/h5-8,11H,4H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 11264847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).