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

C17H18N2O4 — CID 132961847

IUPAC(3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3C(=O)NC(=O)[C@H]3[C@H]3CCCN32)cc1
InChIInChI=1S/C17H18N2O4/c1-23-10-6-4-9(5-7-10)15(20)14-13-12(16(21)18-17(13)22)11-3-2-8-19(11)14/h4-7,11-14H,2-3,8H2,1H3,(H,18,21,22)/t11-,12+,13+,14+/m1/s1
InChIKeyYUCSDEBOHLXWPO-RFGFWPKPSA-N
MW314.34 g/mol
LogP0.61
Rot. Bonds3

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

(3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 132961847) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID132961847
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3C(=O)NC(=O)[C@H]3[C@H]3CCCN32)cc1
InChIInChI=1S/C17H18N2O4/c1-23-10-6-4-9(5-7-10)15(20)14-13-12(16(21)18-17(13)22)11-3-2-8-19(11)14/h4-7,11-14H,2-3,8H2,1H3,(H,18,21,22)/t11-,12+,13+,14+/m1/s1
InChIKeyYUCSDEBOHLXWPO-RFGFWPKPSA-N
XLogP0.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione with MolForge

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Related Compounds

4-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4912275
(3aR,4S,8aS,8bS)-4-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11909725
2-(4-methoxyphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4870097
(3aR,4S,8aR,8bR)-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 6357284
(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 51458905
4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4909808
(3aR,4S,8aR,8bS)-4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7631860
(3aR,4S,8aS,8bS)-4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100821415
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081
11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3721598
(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-4-(4-fluorobenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 98196250
(3aR,4S,8aS,8bR)-4-(4-fluorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11909931

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 132961847) is (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)NC(=O)[C@H]3[C@H]3CCCN32)cc1.
What is the InChIKey of (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is YUCSDEBOHLXWPO-RFGFWPKPSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-10-6-4-9(5-7-10)15(20)14-13-12(16(21)18-17(13)22)11-3-2-8-19(11)14/h4-7,11-14H,2-3,8H2,1H3,(H,18,21,22)/t11-,12+,13+,14+/m1/s1.
What are the key properties of (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 314.34 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 132961847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).