(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid

C10H10O4 — CID 95212337

IUPAC(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
SMILESCOc1cccc([C@@H]2O[C@@H]2C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-13-7-4-2-3-6(5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/t8-,9-/m0/s1
InChIKeyPYLUKEGOOLJJDC-IUCAKERBSA-N
MW194.19 g/mol
LogP1.22
Rot. Bonds3

About (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid

(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid (PubChem CID 95212337) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
PubChem CID95212337
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
SMILESCOc1cccc([C@@H]2O[C@@H]2C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-13-7-4-2-3-6(5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/t8-,9-/m0/s1
InChIKeyPYLUKEGOOLJJDC-IUCAKERBSA-N
XLogP1.22
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
3-(3-methylphenyl)oxirane-2-carboxylic acid
CID 53256654
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922
(2-bromo-4,5-dimethoxyphenyl)-[3-(3-methoxyphenyl)oxiran-2-yl]methanone
CID 91973384
(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone
CID 124891289
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
4-(3-methoxyphenyl)oxane-3-carboxylic acid
CID 84798102
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 54321524

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid (CID 95212337) is (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid is COc1cccc([C@@H]2O[C@@H]2C(=O)O)c1.
What is the InChIKey of (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid?
The InChIKey is PYLUKEGOOLJJDC-IUCAKERBSA-N. The full InChI is InChI=1S/C10H10O4/c1-13-7-4-2-3-6(5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid?
(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 95212337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).