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

C16H20N2O2 — CID 46201583

IUPAC(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C16H20N2O2/c1-2-8-18-15(19)13-10-17(11-14(13)16(18)20)9-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+
InChIKeyHLPJIZUQTRNNGP-OKILXGFUSA-N
MW272.35 g/mol
LogP1.51
Rot. Bonds4

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

(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201583) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201583
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C16H20N2O2/c1-2-8-18-15(19)13-10-17(11-14(13)16(18)20)9-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+
InChIKeyHLPJIZUQTRNNGP-OKILXGFUSA-N
XLogP1.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.51
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-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201583) is (3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is HLPJIZUQTRNNGP-OKILXGFUSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-8-18-15(19)13-10-17(11-14(13)16(18)20)9-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+.
What are the key properties of (3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 272.35 g/mol, XLogP of 1.51, 4 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-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).