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

C17H22N2O2 — CID 46201620

IUPAC(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C17H22N2O2/c1-2-3-9-19-16(20)14-11-18(12-15(14)17(19)21)10-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+
InChIKeyYKZBAJCEGPKTBX-GASCZTMLSA-N
MW286.37 g/mol
LogP1.90
Rot. Bonds5

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

(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201620) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201620
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C17H22N2O2/c1-2-3-9-19-16(20)14-11-18(12-15(14)17(19)21)10-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+
InChIKeyYKZBAJCEGPKTBX-GASCZTMLSA-N
XLogP1.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201620) is (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is YKZBAJCEGPKTBX-GASCZTMLSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-3-9-19-16(20)14-11-18(12-15(14)17(19)21)10-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+.
What are the key properties of (3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 286.37 g/mol, XLogP of 1.90, 5 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-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).