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

C11H12O3 — CID 14295972

IUPACmethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccccc1C
InChIInChI=1S/C11H12O3/c1-7-5-3-4-6-8(7)9-10(14-9)11(12)13-2/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyOGMDARHEXLJCGY-ZJUUUORDSA-N
MW192.21 g/mol
LogP1.61
Rot. Bonds2

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

methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate (PubChem CID 14295972) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
PubChem CID14295972
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccccc1C
InChIInChI=1S/C11H12O3/c1-7-5-3-4-6-8(7)9-10(14-9)11(12)13-2/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyOGMDARHEXLJCGY-ZJUUUORDSA-N
XLogP1.61
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.61
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

ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
(2R,3S)-3-(2-methylphenyl)oxirane-2-carboxamide
CID 55266155
methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175424086
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate
CID 13411324
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate
CID 4212949
dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
CID 13146086
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate (CID 14295972) is methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1c1ccccc1C.
What is the InChIKey of methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
The InChIKey is OGMDARHEXLJCGY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-5-3-4-6-8(7)9-10(14-9)11(12)13-2/h3-6,9-10H,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate?
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate has a molecular weight of 192.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 14295972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).