(3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C13H14N2O2 — CID 67757259

IUPAC(3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C[C@H]2C(=O)NC(=O)[C@H]2C1c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-15-7-9-10(13(17)14-12(9)16)11(15)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3,(H,14,16,17)/t9-,10-,11?/m1/s1
InChIKeyCXZIAEVHUJPPJJ-DIOIDXFWSA-N
MW230.27 g/mol
LogP0.56
Rot. Bonds1

About (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 67757259) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID67757259
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C[C@H]2C(=O)NC(=O)[C@H]2C1c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-15-7-9-10(13(17)14-12(9)16)11(15)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3,(H,14,16,17)/t9-,10-,11?/m1/s1
InChIKeyCXZIAEVHUJPPJJ-DIOIDXFWSA-N
XLogP0.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.56
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

6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 140892299
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970
(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
CID 98127168
4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one
CID 2829339
(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384542
3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one;hydrochloride
CID 24833924
(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 124709504
(3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide
CID 139228443
5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18695843
(5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one
CID 40634429
5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 155579307
1,5,6-triphenyl-1,3-diazinane-2,4-dione
CID 602445

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 67757259) is (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CN1C[C@H]2C(=O)NC(=O)[C@H]2C1c1ccccc1.
What is the InChIKey of (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is CXZIAEVHUJPPJJ-DIOIDXFWSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-7-9-10(13(17)14-12(9)16)11(15)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3,(H,14,16,17)/t9-,10-,11?/m1/s1.
What are the key properties of (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 230.27 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 67757259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).