methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate

C12H14O4 — CID 139260373

IUPACmethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-12(11(14)15-2)10(16-12)9(13)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3/t9-,10-,12-/m1/s1
InChIKeyMDUPRVDVIJNUDL-CKYFFXLPSA-N
MW222.24 g/mol
LogP1.05
Rot. Bonds3

About methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate

methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate (PubChem CID 139260373) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate
PubChem CID139260373
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-12(11(14)15-2)10(16-12)9(13)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3/t9-,10-,12-/m1/s1
InChIKeyMDUPRVDVIJNUDL-CKYFFXLPSA-N
XLogP1.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate
CID 152533167
methyl 3-benzhydryl-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 12010021
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
methyl 4-[(2-hydroxy-1-phenylethyl)carbamoyl]cubane-1-carboxylate
CID 166595064
methyl (4S,5S)-5-methyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 10685281
trans-methyl (1S,2R)-2-phenyl-1-tri(propan-2-yl)silylcyclopropane-1-carboxylate
CID 102019751

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate (CID 139260373) is methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate is COC(=O)[C@]1(C)O[C@@H]1[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate?
The InChIKey is MDUPRVDVIJNUDL-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(11(14)15-2)10(16-12)9(13)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3/t9-,10-,12-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate?
methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 139260373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).