(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

C23H21N3O6 — CID 93225478

IUPAC(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
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C23H21N3O6/c1-32-17-12-14(26(30)31)9-10-15(17)25-22(28)18-16-8-5-11-24(16)20(19(18)23(25)29)21(27)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,16,18-20H,5,8,11H2,1H3/t16-,18+,19+,20-/m0/s1
InChIKeyDTRCFYFVHKQYOT-NBYUQASBSA-N
MW435.44 g/mol
LogP2.44
Rot. Bonds5

About (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

(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 (PubChem CID 93225478) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93225478
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name(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
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C23H21N3O6/c1-32-17-12-14(26(30)31)9-10-15(17)25-22(28)18-16-8-5-11-24(16)20(19(18)23(25)29)21(27)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,16,18-20H,5,8,11H2,1H3/t16-,18+,19+,20-/m0/s1
InChIKeyDTRCFYFVHKQYOT-NBYUQASBSA-N
XLogP2.44
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
(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,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,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
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-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100882241
(3aS,4S,8aR,8bS)-4-benzoyl-2-(5-chloro-2-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99982806
(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
(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,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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@H]2C(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is DTRCFYFVHKQYOT-NBYUQASBSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-32-17-12-14(26(30)31)9-10-15(17)25-22(28)18-16-8-5-11-24(16)20(19(18)23(25)29)21(27)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,16,18-20H,5,8,11H2,1H3/t16-,18+,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93225478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).