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

C16H20N2O3 — CID 46201581

IUPAC(3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C16H20N2O3/c1-11(10-19)18-15(20)13-8-17(9-14(13)16(18)21)7-12-5-3-2-4-6-12/h2-6,11,13-14,19H,7-10H2,1H3/t11?,13-,14+
InChIKeyWXAIGPYUQFJCQU-QXMXGUDHSA-N
MW288.35 g/mol
LogP0.48
Rot. Bonds4

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

(3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201581) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201581
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C16H20N2O3/c1-11(10-19)18-15(20)13-8-17(9-14(13)16(18)21)7-12-5-3-2-4-6-12/h2-6,11,13-14,19H,7-10H2,1H3/t11?,13-,14+
InChIKeyWXAIGPYUQFJCQU-QXMXGUDHSA-N
XLogP0.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.48
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-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201581) is (3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CC(CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is WXAIGPYUQFJCQU-QXMXGUDHSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(10-19)18-15(20)13-8-17(9-14(13)16(18)21)7-12-5-3-2-4-6-12/h2-6,11,13-14,19H,7-10H2,1H3/t11?,13-,14+.
What are the key properties of (3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 288.35 g/mol, XLogP of 0.48, 4 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-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).