methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C17H20ClN2O5+ — CID 11902052

About methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 11902052) has the molecular formula C17H20ClN2O5+ and a molecular weight of 367.81 g/mol. Its IUPAC name is methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• PubChem CID: 11902052
• Molecular Formula: C17H20ClN2O5+
• Molecular Weight: 367.81 g/mol
• Exact Mass: 367.11
• IUPAC Name: methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• SMILES: CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[NH2+][C@@](CO)(C(=O)OC)[C@@H]2C1=O
• InChI: InChI=1S/C17H19ClN2O5/c1-3-20-14(22)11-12(15(20)23)17(8-21,16(24)25-2)19-13(11)9-4-6-10(18)7-5-9/h4-7,11-13,19,21H,3,8H2,1-2H3/p+1/t11-,12+,13-,17-/m1/s1
• InChIKey: TWIMNJQYMITPIT-IPJQOSJUSA-O
• XLogP: -0.52
• TPSA: 100.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.81
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The IUPAC name of methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 11902052) is methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

What is the SMILES notation for methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The canonical SMILES for methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[NH2+][C@@](CO)(C(=O)OC)[C@@H]2C1=O.

What is the InChIKey of methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The InChIKey is TWIMNJQYMITPIT-IPJQOSJUSA-O. The full InChI is InChI=1S/C17H19ClN2O5/c1-3-20-14(22)11-12(15(20)23)17(8-21,16(24)25-2)19-13(11)9-4-6-10(18)7-5-9/h4-7,11-13,19,21H,3,8H2,1-2H3/p+1/t11-,12+,13-,17-/m1/s1.

What are the key properties of methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 367.81 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 11902052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).