(3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C20H23ClFN3O3 — CID 91916100

IUPAC(3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2C1=O
InChIInChI=1S/C20H23ClFN3O3/c21-17-9-14(22)5-4-13(17)10-23-11-15-16(12-23)20(28)25(19(15)27)8-2-7-24-6-1-3-18(24)26/h4-5,9,15-16H,1-3,6-8,10-12H2/t15-,16+
InChIKeyXWFDOPGCRCZHSU-IYBDPMFKSA-N
MW407.87 g/mol
LogP1.91
Rot. Bonds6

About (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916100) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916100
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name(3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2C1=O
InChIInChI=1S/C20H23ClFN3O3/c21-17-9-14(22)5-4-13(17)10-23-11-15-16(12-23)20(28)25(19(15)27)8-2-7-24-6-1-3-18(24)26/h4-5,9,15-16H,1-3,6-8,10-12H2/t15-,16+
InChIKeyXWFDOPGCRCZHSU-IYBDPMFKSA-N
XLogP1.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4882509
5-[(4-Chlorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905964
5-[(2-Fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905969
(3aR,6aS)-5-(3-chloro-2-fluorobenzyl)-2-(2-methoxyethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91915994
5-[(2-Chloro-4-fluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905959
(3aR,6aS)-5-(3-chloro-4-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916060
(3aR,6aS)-5-(4-chloro-3-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916065
[1-[(2-Chloro-6-fluorophenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 2903806
(3aR,6aS)-5-(5-chloro-2-fluorobenzyl)-2-(2-methoxyethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905904
5-[(5-Chloro-2-fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905971
5-[(2,3-Difluorophenyl)methyl]-2-[3-(2-oxopyrrolidin-1-YL)propyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91906013
(3aR,6aS)-5-(3-chloro-2-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916062

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916100) is (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is XWFDOPGCRCZHSU-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c21-17-9-14(22)5-4-13(17)10-23-11-15-16(12-23)20(28)25(19(15)27)8-2-7-24-6-1-3-18(24)26/h4-5,9,15-16H,1-3,6-8,10-12H2/t15-,16+.
What are the key properties of (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 407.87 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).