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

C12H14O4 — CID 12995092

IUPACethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1c1ccccc1OC
InChIInChI=1S/C12H14O4/c1-3-15-12(13)11-10(16-11)8-6-4-5-7-9(8)14-2/h4-7,10-11H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyNHDMGUMZAQFRIC-WDEREUQCSA-N
MW222.24 g/mol
LogP1.70
Rot. Bonds4

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

ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 12995092) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate
PubChem CID12995092
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1c1ccccc1OC
InChIInChI=1S/C12H14O4/c1-3-15-12(13)11-10(16-11)8-6-4-5-7-9(8)14-2/h4-7,10-11H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyNHDMGUMZAQFRIC-WDEREUQCSA-N
XLogP1.70
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate (CID 12995092) is ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1c1ccccc1OC.
What is the InChIKey of ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is NHDMGUMZAQFRIC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-12(13)11-10(16-11)8-6-4-5-7-9(8)14-2/h4-7,10-11H,3H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate?
ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(2-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 12995092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).