(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione

C21H20N2O3 — CID 98226642

IUPAC(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione
SMILESCCN1C(=O)[C@H]2C(=O)N(C)C(c3ccccc3)(c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C21H20N2O3/c1-3-23-19(25)16-17(20(23)26)21(22(2)18(16)24,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyXIWFSNBYZJUVSZ-SJORKVTESA-N
MW348.40 g/mol
LogP2.02
Rot. Bonds3

About (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione

(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione (PubChem CID 98226642) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione.

Molecular Properties

Compound Name(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione
PubChem CID98226642
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione
SMILESCCN1C(=O)[C@H]2C(=O)N(C)C(c3ccccc3)(c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C21H20N2O3/c1-3-23-19(25)16-17(20(23)26)21(22(2)18(16)24,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyXIWFSNBYZJUVSZ-SJORKVTESA-N
XLogP2.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-6a-[bromo(difluoro)methyl]-5-ethyl-2-methyl-3,3-diphenyl-3aH-pyrrolo[3,4-c]pyrrole-1,4,6-trione
CID 26479732
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CID 15485050
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(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione
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CID 102014572
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione?
The IUPAC name of (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione (CID 98226642) is (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione.
What is the SMILES notation for (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione?
The canonical SMILES for (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione is CCN1C(=O)[C@H]2C(=O)N(C)C(c3ccccc3)(c3ccccc3)[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione?
The InChIKey is XIWFSNBYZJUVSZ-SJORKVTESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-23-19(25)16-17(20(23)26)21(22(2)18(16)24,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione?
(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione has a molecular weight of 348.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione is sourced from PubChem (CID 98226642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).