(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C22H19N3O5 — CID 100882241

IUPAC(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN12
InChIInChI=1S/C22H19N3O5/c26-20(13-6-2-1-3-7-13)19-18-17(16-10-5-11-23(16)19)21(27)24(22(18)28)14-8-4-9-15(12-14)25(29)30/h1-4,6-9,12,16-19H,5,10-11H2/t16-,17-,18+,19-/m0/s1
InChIKeyQRAXTPMBZOPHQS-OKYOBFRVSA-N
MW405.41 g/mol
LogP2.43
Rot. Bonds4

About (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 100882241) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID100882241
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN12
InChIInChI=1S/C22H19N3O5/c26-20(13-6-2-1-3-7-13)19-18-17(16-10-5-11-23(16)19)21(27)24(22(18)28)14-8-4-9-15(12-14)25(29)30/h1-4,6-9,12,16-19H,5,10-11H2/t16-,17-,18+,19-/m0/s1
InChIKeyQRAXTPMBZOPHQS-OKYOBFRVSA-N
XLogP2.43
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,8aR,8bR)-4-benzoyl-2-(2-methyl-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 6354890
(3aR,4S,8aS,8bS)-4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 93225478
4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4910194
(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,8aR,8bS)-4-benzoyl-2-(3,4-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11914553
(3aS,4S,8aR,8bR)-4-benzoyl-2-(3,4-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7741029
(3aR,4S,8aS,8bR)-4-benzoyl-2-(3,5-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11914423
(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
(3aR,4R,8aR,8bS)-2-(4-acetylphenyl)-4-benzoyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983508
(3aS,4R,8aR,8bS)-2-(3-chlorophenyl)-4-(4-fluorobenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99986543
(3aS,4S,8aR,8bS)-2-(3-chlorophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7580983
(3aS,4R,8aR,8bR)-4-benzoyl-2-(4-ethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 124774389

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 100882241) is (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN12.
What is the InChIKey of (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is QRAXTPMBZOPHQS-OKYOBFRVSA-N. The full InChI is InChI=1S/C22H19N3O5/c26-20(13-6-2-1-3-7-13)19-18-17(16-10-5-11-23(16)19)21(27)24(22(18)28)14-8-4-9-15(12-14)25(29)30/h1-4,6-9,12,16-19H,5,10-11H2/t16-,17-,18+,19-/m0/s1.
What are the key properties of (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 405.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 100882241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).