(6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne

C38H69N5O4 — CID 159897958

About (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne

(6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne (PubChem CID 159897958) has the molecular formula C38H69N5O4 and a molecular weight of 660.00 g/mol. Its IUPAC name is (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne.

Molecular Properties

• Compound Name: (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne
• PubChem CID: 159897958
• Molecular Formula: C38H69N5O4
• Molecular Weight: 660.00 g/mol
• Exact Mass: 659.53
• IUPAC Name: (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne
• SMILES: C.C.C#CC#CC.CC(C)(C)OC(=O)N1CC2CCC[C@@H]2C1.CN1CCC2CN(C(=O)OC(C)(C)C)C[C@H]21.CN1CCC2CNC[C@H]21
• InChI: InChI=1S/C12H22N2O2.C12H21NO2.C7H14N2.C5H4.2CH4/c1-12(2,3)16-11(15)14-7-9-5-6-13(4)10(9)8-14;1-12(2,3)15-11(14)13-7-9-5-4-6-10(9)8-13;1-9-3-2-6-4-8-5-7(6)9;1-3-5-4-2;;/h9-10H,5-8H2,1-4H3;9-10H,4-8H2,1-3H3;6-8H,2-5H2,1H3;1H,2H3;2*1H4/t9?,10-;9-,10?;6?,7-;;;/m111.../s1
• InChIKey: NVOXKOBBZFMQBJ-VVNYPYCMSA-N
• XLogP: 6.04
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.00
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne?

The IUPAC name of (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne (CID 159897958) is (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne.

What is the SMILES notation for (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne?

The canonical SMILES for (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne is C.C.C#CC#CC.CC(C)(C)OC(=O)N1CC2CCC[C@@H]2C1.CN1CCC2CN(C(=O)OC(C)(C)C)C[C@H]21.CN1CCC2CNC[C@H]21.

What is the InChIKey of (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne?

The InChIKey is NVOXKOBBZFMQBJ-VVNYPYCMSA-N. The full InChI is InChI=1S/C12H22N2O2.C12H21NO2.C7H14N2.C5H4.2CH4/c1-12(2,3)16-11(15)14-7-9-5-6-13(4)10(9)8-14;1-12(2,3)15-11(14)13-7-9-5-4-6-10(9)8-13;1-9-3-2-6-4-8-5-7(6)9;1-3-5-4-2;;/h9-10H,5-8H2,1-4H3;9-10H,4-8H2,1-3H3;6-8H,2-5H2,1H3;1H,2H3;2*1H4/t9?,10-;9-,10?;6?,7-;;;/m111.../s1.

What are the key properties of (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne?

(6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne has a molecular weight of 660.00 g/mol, XLogP of 6.04, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne is sourced from PubChem (CID 159897958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).