(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

C22H20ClN2O3+ — CID 7460539

IUPAC(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
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCC[NH+]12
InChIInChI=1S/C22H19ClN2O3/c23-14-8-10-15(11-9-14)25-21(27)17-16-7-4-12-24(16)19(18(17)22(25)28)20(26)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-19H,4,7,12H2/p+1/t16-,17+,18+,19-/m0/s1
InChIKeyLNFNIZFZHGGWDR-MANSERQUSA-O
MW395.87 g/mol
LogP1.76
Rot. Bonds3

About (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

(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 (PubChem CID 7460539) has the molecular formula C22H20ClN2O3+ and a molecular weight of 395.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7460539
Molecular FormulaC22H20ClN2O3+
Molecular Weight395.87 g/mol
Exact Mass395.12
IUPAC Name(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
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCC[NH+]12
InChIInChI=1S/C22H19ClN2O3/c23-14-8-10-15(11-9-14)25-21(27)17-16-7-4-12-24(16)19(18(17)22(25)28)20(26)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-19H,4,7,12H2/p+1/t16-,17+,18+,19-/m0/s1
InChIKeyLNFNIZFZHGGWDR-MANSERQUSA-O
XLogP1.76
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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,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
(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
(3aS,4R,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-phenyl-4,5,9a,9b-tetrahydro-3aH-pyrrolo[3,4-a]indolizin-5-ium-1,3-dione
CID 6577457
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CID 126378399
(1S,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402
(3aR,3bS,9aS,9bR)-2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7221326
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 6595650

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCC[NH+]12.
What is the InChIKey of (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?
The InChIKey is LNFNIZFZHGGWDR-MANSERQUSA-O. The full InChI is InChI=1S/C22H19ClN2O3/c23-14-8-10-15(11-9-14)25-21(27)17-16-7-4-12-24(16)19(18(17)22(25)28)20(26)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-19H,4,7,12H2/p+1/t16-,17+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.87 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7460539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).