ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate

C12H14O4 — CID 101423179

IUPACethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-2-15-12(14)11-10(16-11)9(13)8-6-4-3-5-7-8/h3-7,9-11,13H,2H2,1H3/t9-,10-,11+/m0/s1
InChIKeyPQRPZRUAHBBNEU-GARJFASQSA-N
MW222.24 g/mol
LogP1.05
Rot. Bonds4

About ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate

ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate (PubChem CID 101423179) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
PubChem CID101423179
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-2-15-12(14)11-10(16-11)9(13)8-6-4-3-5-7-8/h3-7,9-11,13H,2H2,1H3/t9-,10-,11+/m0/s1
InChIKeyPQRPZRUAHBBNEU-GARJFASQSA-N
XLogP1.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

ethyl (2S,3R)-3-[(R)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 11481451
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
ethyl 5-[hydroxy(phenyl)methyl]-2-oxooxolane-3-carboxylate
CID 101462180
ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 11414835
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150800
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate (CID 101423179) is ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate?
The InChIKey is PQRPZRUAHBBNEU-GARJFASQSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-15-12(14)11-10(16-11)9(13)8-6-4-3-5-7-8/h3-7,9-11,13H,2H2,1H3/t9-,10-,11+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate?
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate is sourced from PubChem (CID 101423179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).