(3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H22N2O — CID 118535004

IUPAC(3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3(C)COC3)C[C@@H]2C1
InChIInChI=1S/C12H22N2O/c1-12(8-15-9-12)7-14-5-10-3-13(2)4-11(10)6-14/h10-11H,3-9H2,1-2H3/t10-,11+
InChIKeyHSBXAHQKNZDDDE-PHIMTYICSA-N
MW210.32 g/mol
LogP0.52
Rot. Bonds2

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

(3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118535004) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118535004
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3(C)COC3)C[C@@H]2C1
InChIInChI=1S/C12H22N2O/c1-12(8-15-9-12)7-14-5-10-3-13(2)4-11(10)6-14/h10-11H,3-9H2,1-2H3/t10-,11+
InChIKeyHSBXAHQKNZDDDE-PHIMTYICSA-N
XLogP0.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118535004) is (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(CC3(C)COC3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HSBXAHQKNZDDDE-PHIMTYICSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(8-15-9-12)7-14-5-10-3-13(2)4-11(10)6-14/h10-11H,3-9H2,1-2H3/t10-,11+.
What are the key properties of (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 210.32 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118535004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).