ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate

C12H14O3 — CID 101190236

IUPACethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1ccccc1C
InChIInChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-7-5-4-6-8(9)2/h4-7,10-11H,3H2,1-2H3/t10-,11+/m1/s1
InChIKeyAFNDHTJLJOOEPI-MNOVXSKESA-N
MW206.24 g/mol
LogP2.00
Rot. Bonds3

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

ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate (PubChem CID 101190236) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
PubChem CID101190236
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1ccccc1C
InChIInChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-7-5-4-6-8(9)2/h4-7,10-11H,3H2,1-2H3/t10-,11+/m1/s1
InChIKeyAFNDHTJLJOOEPI-MNOVXSKESA-N
XLogP2.00
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128
(2R,3S)-3-(2-methylphenyl)oxirane-2-carboxamide
CID 55266155
ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate
CID 58660754
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 58646728
ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 69204005
(2S,3R)-3-(2-methylphenyl)-N,N-diphenyloxirane-2-carboxamide
CID 102272883
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate (CID 101190236) is ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1c1ccccc1C.
What is the InChIKey of ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
The InChIKey is AFNDHTJLJOOEPI-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-7-5-4-6-8(9)2/h4-7,10-11H,3H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 101190236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).