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

C16H20N2O3 — CID 46201580

IUPAC(3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1CCCO
InChIInChI=1S/C16H20N2O3/c19-8-4-7-18-15(20)13-10-17(11-14(13)16(18)21)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14+
InChIKeyRJTDYQXCIRQBHJ-OKILXGFUSA-N
MW288.35 g/mol
LogP0.49
Rot. Bonds5

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

(3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201580) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201580
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1CCCO
InChIInChI=1S/C16H20N2O3/c19-8-4-7-18-15(20)13-10-17(11-14(13)16(18)21)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14+
InChIKeyRJTDYQXCIRQBHJ-OKILXGFUSA-N
XLogP0.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201580) is (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1CCCO.
What is the InChIKey of (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is RJTDYQXCIRQBHJ-OKILXGFUSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-8-4-7-18-15(20)13-10-17(11-14(13)16(18)21)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14+.
What are the key properties of (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 288.35 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).