(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione

C13H14N2O2 — CID 118487994

IUPAC(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2NCC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-12-10-6-7-14-11(10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2/t10-,11+/m1/s1
InChIKeyZTLZBZDAOBSZBH-MNOVXSKESA-N
MW230.27 g/mol
LogP0.53
Rot. Bonds2

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

(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione (PubChem CID 118487994) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione
PubChem CID118487994
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2NCC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-12-10-6-7-14-11(10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2/t10-,11+/m1/s1
InChIKeyZTLZBZDAOBSZBH-MNOVXSKESA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione (CID 118487994) is (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione is O=C1[C@H]2NCC[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione?
The InChIKey is ZTLZBZDAOBSZBH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-10-6-7-14-11(10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2/t10-,11+/m1/s1.
What are the key properties of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione?
(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione has a molecular weight of 230.27 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 118487994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).