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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Related Compounds

ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 793344
ethyl 3-(furan-2-yl)-2-methyloxirane-2-carboxylate
CID 13177121
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
CID 10021599
diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
CID 117059885
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
ethyl 3-(3-chloro-4-hydroxy-1-methylnaphthalen-2-yl)-2-methyloxirane-2-carboxylate
CID 134483801
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777

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).