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

C14H18O4 — CID 793344

IUPACethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C14H18O4/c1-4-14(13(15)17-5-2)12(18-14)10-6-8-11(16-3)9-7-10/h6-9,12H,4-5H2,1-3H3/t12-,14+/m1/s1
InChIKeyNMSHFORAZXENHQ-OCCSQVGLSA-N
MW250.29 g/mol
LogP2.48
Rot. Bonds5

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

ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 793344) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
PubChem CID793344
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C14H18O4/c1-4-14(13(15)17-5-2)12(18-14)10-6-8-11(16-3)9-7-10/h6-9,12H,4-5H2,1-3H3/t12-,14+/m1/s1
InChIKeyNMSHFORAZXENHQ-OCCSQVGLSA-N
XLogP2.48
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
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
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 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
ethyl 2-[2,2-difluoro-3-(4-methoxyphenyl)cyclopropyl]acetate
CID 20792268

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate (CID 793344) is ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate is CCOC(=O)[C@@]1(CC)O[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is NMSHFORAZXENHQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-14(13(15)17-5-2)12(18-14)10-6-8-11(16-3)9-7-10/h6-9,12H,4-5H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate?
ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 793344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).