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

C21H30N2O2 — CID 46201622

IUPAC(3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C21H30N2O2/c1-2-3-4-5-6-10-13-23-20(24)18-15-22(16-19(18)21(23)25)14-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3/t18-,19+
InChIKeyUHCFNPWLLXAVHE-KDURUIRLSA-N
MW342.48 g/mol
LogP3.46
Rot. Bonds9

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

(3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201622) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201622
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C21H30N2O2/c1-2-3-4-5-6-10-13-23-20(24)18-15-22(16-19(18)21(23)25)14-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3/t18-,19+
InChIKeyUHCFNPWLLXAVHE-KDURUIRLSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201622) is (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is UHCFNPWLLXAVHE-KDURUIRLSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-3-4-5-6-10-13-23-20(24)18-15-22(16-19(18)21(23)25)14-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3/t18-,19+.
What are the key properties of (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 342.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).