(3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C11H22N3+ — CID 162741958

IUPAC(3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3C[NH2+]C3)C[C@@H]2C1
InChIInChI=1S/C11H21N3/c1-13-5-10-7-14(8-11(10)6-13)4-9-2-12-3-9/h9-12H,2-8H2,1H3/p+1/t10-,11+
InChIKeyOHZDDYCOGUYVKY-PHIMTYICSA-O
MW196.32 g/mol
LogP-1.33
Rot. Bonds2

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

(3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 162741958) has the molecular formula C11H22N3+ and a molecular weight of 196.32 g/mol. Its IUPAC name is (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID162741958
Molecular FormulaC11H22N3+
Molecular Weight196.32 g/mol
Exact Mass196.18
IUPAC Name(3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3C[NH2+]C3)C[C@@H]2C1
InChIInChI=1S/C11H21N3/c1-13-5-10-7-14(8-11(10)6-13)4-9-2-12-3-9/h9-12H,2-8H2,1H3/p+1/t10-,11+
InChIKeyOHZDDYCOGUYVKY-PHIMTYICSA-O
XLogP-1.33
TPSA23.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

5-(azetidin-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 162741770
5-methyl-2-[(1-methylpiperidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 162741705
2-methyl-5-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 167091235
2-methyl-5-propyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185272
5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 134077355
1,4-bis[(1-methylazetidin-3-yl)methyl]piperazine
CID 169319674
(3aR,7aS)-5-ethyl-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 177154446
ethane;1-ethyl-3-(1-methylazetidin-3-yl)pyrrolidine
CID 170581839
6-methyl-3-[(1-methylpiperidin-4-yl)methyl]-3-azabicyclo[3.1.1]heptane
CID 176984978
5-cyclopropyl-2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185558
(1R,5S)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 15758755
(3aS,6aR)-2-methyl-5-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 118457215

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 162741958) is (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(CC3C[NH2+]C3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is OHZDDYCOGUYVKY-PHIMTYICSA-O. The full InChI is InChI=1S/C11H21N3/c1-13-5-10-7-14(8-11(10)6-13)4-9-2-12-3-9/h9-12H,2-8H2,1H3/p+1/t10-,11+.
What are the key properties of (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 196.32 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(azetidin-1-ium-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 162741958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).