ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate

C13H16O3 — CID 138975697

IUPACethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H]1CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-15-13(14)12-11(16-12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyPHELCGTVGDUBTE-VXGBXAGGSA-N
MW220.27 g/mol
LogP1.95
Rot. Bonds5

About ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate

ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate (PubChem CID 138975697) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
PubChem CID138975697
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H]1CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-15-13(14)12-11(16-12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyPHELCGTVGDUBTE-VXGBXAGGSA-N
XLogP1.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-3-(2-phenylethyl)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 3-benzyloxirane-2-carboxylate
CID 526766
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate
CID 155273719
ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
CID 134831337
methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate
CID 140807471
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate
CID 25208530
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
amino (2S)-2-(2-phenylethyl)oxolane-3-carboxylate
CID 91512790

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate (CID 138975697) is ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@@H]1CCc1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate?
The InChIKey is PHELCGTVGDUBTE-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-15-13(14)12-11(16-12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate?
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate is sourced from PubChem (CID 138975697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).