(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate

C42H62N10O6 — CID 161159729

About (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate

(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate (PubChem CID 161159729) has the molecular formula C42H62N10O6 and a molecular weight of 803.02 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate.

Molecular Properties

• Compound Name: (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate
• PubChem CID: 161159729
• Molecular Formula: C42H62N10O6
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.49
• IUPAC Name: (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate
• SMILES: CNC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.CNC(=O)N1C[C@H]2CNC[C@H]2C1.CNC(=O)ON1C(=O)CCC1=O.c1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1
• InChI: InChI=1S/C15H21N3O.C13H18N2.C8H15N3O.C6H8N2O4/c1-16-15(19)18-10-13-8-17(9-14(13)11-18)7-12-5-3-2-4-6-12;1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15;1-9-8(12)11-4-6-2-10-3-7(6)5-11;1-7-6(11)12-8-4(9)2-3-5(8)10/h2-6,13-14H,7-11H2,1H3,(H,16,19);1-5,12-14H,6-10H2;6-7,10H,2-5H2,1H3,(H,9,12);2-3H2,1H3,(H,7,11)/t13-,14+;12-,13+;6-,7+
• InChIKey: UPTOBNWTKJFVLG-IKJCFUNZSA-N
• XLogP: 1.61
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate?

The IUPAC name of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate (CID 161159729) is (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate.

What is the SMILES notation for (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate?

The canonical SMILES for (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate is CNC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.CNC(=O)N1C[C@H]2CNC[C@H]2C1.CNC(=O)ON1C(=O)CCC1=O.c1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1.

What is the InChIKey of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate?

The InChIKey is UPTOBNWTKJFVLG-IKJCFUNZSA-N. The full InChI is InChI=1S/C15H21N3O.C13H18N2.C8H15N3O.C6H8N2O4/c1-16-15(19)18-10-13-8-17(9-14(13)11-18)7-12-5-3-2-4-6-12;1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15;1-9-8(12)11-4-6-2-10-3-7(6)5-11;1-7-6(11)12-8-4(9)2-3-5(8)10/h2-6,13-14H,7-11H2,1H3,(H,16,19);1-5,12-14H,6-10H2;6-7,10H,2-5H2,1H3,(H,9,12);2-3H2,1H3,(H,7,11)/t13-,14+;12-,13+;6-,7+;.

What are the key properties of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate?

(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate has a molecular weight of 803.02 g/mol, XLogP of 1.61, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate is sourced from PubChem (CID 161159729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).