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

C13H14N2O2 — CID 67147666

IUPAC(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CNC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-12-10-6-14-7-11(10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2/t10-,11+
InChIKeyLASIKWRVUBLQPO-PHIMTYICSA-N
MW230.27 g/mol
LogP0.39
Rot. Bonds2

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

(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 67147666) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID67147666
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CNC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-12-10-6-14-7-11(10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2/t10-,11+
InChIKeyLASIKWRVUBLQPO-PHIMTYICSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nebracetam
CID 65926
1-cyclopentyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 16307848
N-benzyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3239373
N-benzyl-1-cycloheptyl-5-oxopyrrolidine-3-carboxamide
CID 3663590
1-cyclooctyl-N-[(4-fluorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide
CID 4251323
(hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(phenyl)methanone
CID 58312740
(3S,5S)-N-benzyl-5-(pyrrolidin-1-ylcarbonyl)pyrrolidine-3-carboxamide
CID 23646021
1-cyclooctyl-N-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide
CID 3236032
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 3243722
1-butyl-N-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide
CID 4283575
N-benzyl-2-[(3R,4R)-1-butyl-4-methyl-2-oxopyrrolidin-3-yl]acetamide
CID 24789377
1-Benzyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 32365139

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 67147666) is (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CNC[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is LASIKWRVUBLQPO-PHIMTYICSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-10-6-14-7-11(10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2/t10-,11+.
What are the key properties of (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 230.27 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 67147666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).