5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C11H22N2 — CID 176600869

IUPAC5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC12CNCC1CN(C(C)(C)C)C2
InChIInChI=1S/C11H22N2/c1-10(2,3)13-6-9-5-12-7-11(9,4)8-13/h9,12H,5-8H2,1-4H3
InChIKeyJJCIDAJDMALELH-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.33
Rot. Bonds

About 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 176600869) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID176600869
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC12CNCC1CN(C(C)(C)C)C2
InChIInChI=1S/C11H22N2/c1-10(2,3)13-6-9-5-12-7-11(9,4)8-13/h9,12H,5-8H2,1-4H3
InChIKeyJJCIDAJDMALELH-UHFFFAOYSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 176600869) is 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC12CNCC1CN(C(C)(C)C)C2.
What is the InChIKey of 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is JJCIDAJDMALELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-10(2,3)13-6-9-5-12-7-11(9,4)8-13/h9,12H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 182.31 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 176600869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).