(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate

C11H12O4 — CID 91163520

IUPAC(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate
SMILESCOc1ccc(OC(=O)[C@H]2O[C@@H]2C)cc1
InChIInChI=1S/C11H12O4/c1-7-10(14-7)11(12)15-9-5-3-8(13-2)4-6-9/h3-7,10H,1-2H3/t7-,10+/m1/s1
InChIKeyJZKKXKXJGKAMPC-XCBNKYQSSA-N
MW208.21 g/mol
LogP1.39
Rot. Bonds3

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

(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate (PubChem CID 91163520) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate
PubChem CID91163520
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate
SMILESCOc1ccc(OC(=O)[C@H]2O[C@@H]2C)cc1
InChIInChI=1S/C11H12O4/c1-7-10(14-7)11(12)15-9-5-3-8(13-2)4-6-9/h3-7,10H,1-2H3/t7-,10+/m1/s1
InChIKeyJZKKXKXJGKAMPC-XCBNKYQSSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-N-(4-methoxyphenyl)-3-methyloxirane-2-carboxamide
CID 13135700
(4-methoxyphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11901353
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-methoxyphenyl) 2-oxoacetate
CID 165359062
bis(4-methoxyphenyl) propanedioate
CID 12000137
(4-methoxyphenyl) imidazolidine-4-carboxylate
CID 151589468
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
(2S,3R,4S,5S)-5-(4-methoxyphenyl)-2,4-dimethyloxolan-3-ol
CID 102589589
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate (CID 91163520) is (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate is COc1ccc(OC(=O)[C@H]2O[C@@H]2C)cc1.
What is the InChIKey of (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate?
The InChIKey is JZKKXKXJGKAMPC-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-10(14-7)11(12)15-9-5-3-8(13-2)4-6-9/h3-7,10H,1-2H3/t7-,10+/m1/s1.
What are the key properties of (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate?
(4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2S,3R)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 91163520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).