methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate

C11H12O4 — CID 719742

IUPACmethyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyCVZUMGUZDAWOGA-ZJUUUORDSA-N
MW208.21 g/mol
LogP1.31
Rot. Bonds3

About methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate

methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 719742) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
PubChem CID719742
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyCVZUMGUZDAWOGA-ZJUUUORDSA-N
XLogP1.31
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.31
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 methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate (CID 719742) is methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is CVZUMGUZDAWOGA-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 719742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).