(3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione

C22H20FN2O3+ — CID 7494328

IUPAC(3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2CCC[NH+]21
InChIInChI=1S/C22H19FN2O3/c23-14-8-4-9-15(12-14)25-21(27)17-16-10-5-11-24(16)19(18(17)22(25)28)20(26)13-6-2-1-3-7-13/h1-4,6-9,12,16-19H,5,10-11H2/p+1/t16-,17-,18-,19+/m1/s1
InChIKeyPIUFWGCIIJHPSK-MKXGPGLRSA-O
MW379.41 g/mol
LogP1.24
Rot. Bonds3

About (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione

(3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione (PubChem CID 7494328) has the molecular formula C22H20FN2O3+ and a molecular weight of 379.41 g/mol. Its IUPAC name is (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
PubChem CID7494328
Molecular FormulaC22H20FN2O3+
Molecular Weight379.41 g/mol
Exact Mass379.15
IUPAC Name(3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2CCC[NH+]21
InChIInChI=1S/C22H19FN2O3/c23-14-8-4-9-15(12-14)25-21(27)17-16-10-5-11-24(16)19(18(17)22(25)28)20(26)13-6-2-1-3-7-13/h1-4,6-9,12,16-19H,5,10-11H2/p+1/t16-,17-,18-,19+/m1/s1
InChIKeyPIUFWGCIIJHPSK-MKXGPGLRSA-O
XLogP1.24
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione with MolForge

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Related Compounds

(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-phenyl-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 11907864
(3aR,4S,8aR,8bR)-4-benzoyl-2-(3,4-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 11914554
(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 11914424
(3aR,4S,8aS,8bS)-4-benzoyl-2-(4-chlorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 7460539
(3aS,4R,8aR,8bS)-2-(3-chlorophenyl)-4-(4-methylbenzoyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 7580985
(3aR,4S,8aR,8bR)-4-benzoyl-2-(2-methoxy-5-nitrophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 6579337
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 2933748
(1R,2R,6S,7S,8S,10R)-4-(3-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68542080
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
(3aR,4S,8aS,8bS)-4-benzoyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100824306
(3aR,4S,8aS,8bR)-4-benzoyl-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100857074

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
The IUPAC name of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione (CID 7494328) is (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione.
What is the SMILES notation for (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
The canonical SMILES for (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione is O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2CCC[NH+]21.
What is the InChIKey of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
The InChIKey is PIUFWGCIIJHPSK-MKXGPGLRSA-O. The full InChI is InChI=1S/C22H19FN2O3/c23-14-8-4-9-15(12-14)25-21(27)17-16-10-5-11-24(16)19(18(17)22(25)28)20(26)13-6-2-1-3-7-13/h1-4,6-9,12,16-19H,5,10-11H2/p+1/t16-,17-,18-,19+/m1/s1.
What are the key properties of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
(3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione has a molecular weight of 379.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione is sourced from PubChem (CID 7494328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).