(3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C17H20N2O4 — CID 91916002

IUPAC(3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCC(=O)N1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H20N2O4/c1-23-11-15(20)18-9-13-14(10-18)17(22)19(16(13)21)8-7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+
InChIKeyWRTQVMRCZUGPSW-OKILXGFUSA-N
MW316.36 g/mol
LogP0.32
Rot. Bonds5

About (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916002) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916002
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCC(=O)N1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H20N2O4/c1-23-11-15(20)18-9-13-14(10-18)17(22)19(16(13)21)8-7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+
InChIKeyWRTQVMRCZUGPSW-OKILXGFUSA-N
XLogP0.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione 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 (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916002) is (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCC(=O)N1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is WRTQVMRCZUGPSW-OKILXGFUSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-23-11-15(20)18-9-13-14(10-18)17(22)19(16(13)21)8-7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+.
What are the key properties of (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 316.36 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-methoxyacetyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).