(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

C23H21N3O5 — CID 6354890

IUPAC(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
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1CCC[C@H]21
InChIInChI=1S/C23H21N3O5/c1-13-9-10-15(26(30)31)12-17(13)25-22(28)18-16-8-5-11-24(16)20(19(18)23(25)29)21(27)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,18-20H,5,8,11H2,1H3/t16-,18+,19-,20+/m1/s1
InChIKeyQWNBLHFUXGLTON-MDNKFWRPSA-N
MW419.44 g/mol
LogP2.74
Rot. Bonds4

About (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

(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 (PubChem CID 6354890) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6354890
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(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
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1CCC[C@H]21
InChIInChI=1S/C23H21N3O5/c1-13-9-10-15(26(30)31)12-17(13)25-22(28)18-16-8-5-11-24(16)20(19(18)23(25)29)21(27)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,18-20H,5,8,11H2,1H3/t16-,18+,19-,20+/m1/s1
InChIKeyQWNBLHFUXGLTON-MDNKFWRPSA-N
XLogP2.74
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.74
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,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,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100882241
4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4905320
(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 41029563
(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
(3aS,4S,8aR,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983154
(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
(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51445720
(3aR,4S,8aR,8bS)-4-benzoyl-2-(2-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7554329
(1R,11S,12R,16R)-11-benzoyl-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 93140193

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1CCC[C@H]21.
What is the InChIKey of (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?
The InChIKey is QWNBLHFUXGLTON-MDNKFWRPSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-9-10-15(26(30)31)12-17(13)25-22(28)18-16-8-5-11-24(16)20(19(18)23(25)29)21(27)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,18-20H,5,8,11H2,1H3/t16-,18+,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6354890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).