4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol

C12H24N2O — CID 118534900

IUPAC4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol
SMILESCN1C[C@@H]2CN(CCC(C)(C)O)C[C@@H]2C1
InChIInChI=1S/C12H24N2O/c1-12(2,15)4-5-14-8-10-6-13(3)7-11(10)9-14/h10-11,15H,4-9H2,1-3H3/t10-,11+
InChIKeyXHMQJORMSDIKSA-PHIMTYICSA-N
MW212.34 g/mol
LogP0.64
Rot. Bonds3

About 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol

4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol (PubChem CID 118534900) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol
PubChem CID118534900
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol
SMILESCN1C[C@@H]2CN(CCC(C)(C)O)C[C@@H]2C1
InChIInChI=1S/C12H24N2O/c1-12(2,15)4-5-14-8-10-6-13(3)7-11(10)9-14/h10-11,15H,4-9H2,1-3H3/t10-,11+
InChIKeyXHMQJORMSDIKSA-PHIMTYICSA-N
XLogP0.64
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol (CID 118534900) is 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol is CN1C[C@@H]2CN(CCC(C)(C)O)C[C@@H]2C1.
What is the InChIKey of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol?
The InChIKey is XHMQJORMSDIKSA-PHIMTYICSA-N. The full InChI is InChI=1S/C12H24N2O/c1-12(2,15)4-5-14-8-10-6-13(3)7-11(10)9-14/h10-11,15H,4-9H2,1-3H3/t10-,11+.
What are the key properties of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol?
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol has a molecular weight of 212.34 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 118534900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).