3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole

C14H28N2 — CID 58400649

IUPAC3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)C1NCC2C1CNC2C(C)(C)C
InChIInChI=1S/C14H28N2/c1-13(2,3)11-9-7-16-12(14(4,5)6)10(9)8-15-11/h9-12,15-16H,7-8H2,1-6H3
InChIKeyTYJDSKNGSIRXEY-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.25
Rot. Bonds

About 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole

3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole (PubChem CID 58400649) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole
PubChem CID58400649
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)C1NCC2C1CNC2C(C)(C)C
InChIInChI=1S/C14H28N2/c1-13(2,3)11-9-7-16-12(14(4,5)6)10(9)8-15-11/h9-12,15-16H,7-8H2,1-6H3
InChIKeyTYJDSKNGSIRXEY-UHFFFAOYSA-N
XLogP2.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole (CID 58400649) is 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole is CC(C)(C)C1NCC2C1CNC2C(C)(C)C.
What is the InChIKey of 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
The InChIKey is TYJDSKNGSIRXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-13(2,3)11-9-7-16-12(14(4,5)6)10(9)8-15-11/h9-12,15-16H,7-8H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole has a molecular weight of 224.39 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 58400649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).