(3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide

C11H12N2O4 — CID 667845

IUPAC(3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide
SMILESCOc1ccc([C@@H]2OC2(C(N)=O)C(N)=O)cc1
InChIInChI=1S/C11H12N2O4/c1-16-7-4-2-6(3-5-7)8-11(17-8,9(12)14)10(13)15/h2-5,8H,1H3,(H2,12,14)(H2,13,15)/t8-/m0/s1
InChIKeyNKSCIUBVCYWTNP-QMMMGPOBSA-N
MW236.23 g/mol
LogP-0.52
Rot. Bonds4

About (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide

(3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide (PubChem CID 667845) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide
PubChem CID667845
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide
SMILESCOc1ccc([C@@H]2OC2(C(N)=O)C(N)=O)cc1
InChIInChI=1S/C11H12N2O4/c1-16-7-4-2-6(3-5-7)8-11(17-8,9(12)14)10(13)15/h2-5,8H,1H3,(H2,12,14)(H2,13,15)/t8-/m0/s1
InChIKeyNKSCIUBVCYWTNP-QMMMGPOBSA-N
XLogP-0.52
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide?
The IUPAC name of (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide (CID 667845) is (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide is COc1ccc([C@@H]2OC2(C(N)=O)C(N)=O)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide?
The InChIKey is NKSCIUBVCYWTNP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-16-7-4-2-6(3-5-7)8-11(17-8,9(12)14)10(13)15/h2-5,8H,1H3,(H2,12,14)(H2,13,15)/t8-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide?
(3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide has a molecular weight of 236.23 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)oxirane-2,2-dicarboxamide is sourced from PubChem (CID 667845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).