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

C13H26ClN3 — CID 120903554

IUPAC(3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCN1C[C@@H]2CN(CC3(C)CCNC3)C[C@@H]2C1.Cl
InChIInChI=1S/C13H25N3.ClH/c1-13(3-4-14-9-13)10-16-7-11-5-15(2)6-12(11)8-16;/h11-12,14H,3-10H2,1-2H3;1H/t11-,12+,13?;
InChIKeyVFXQYXIHPCGTFN-KOQCZNHOSA-N
MW259.82 g/mol
LogP0.90
Rot. Bonds2

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

(3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120903554) has the molecular formula C13H26ClN3 and a molecular weight of 259.82 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120903554
Molecular FormulaC13H26ClN3
Molecular Weight259.82 g/mol
Exact Mass259.18
IUPAC Name(3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCN1C[C@@H]2CN(CC3(C)CCNC3)C[C@@H]2C1.Cl
InChIInChI=1S/C13H25N3.ClH/c1-13(3-4-14-9-13)10-16-7-11-5-15(2)6-12(11)8-16;/h11-12,14H,3-10H2,1-2H3;1H/t11-,12+,13?;
InChIKeyVFXQYXIHPCGTFN-KOQCZNHOSA-N
XLogP0.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (CID 120903554) is (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is CN1C[C@@H]2CN(CC3(C)CCNC3)C[C@@H]2C1.Cl.
What is the InChIKey of (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is VFXQYXIHPCGTFN-KOQCZNHOSA-N. The full InChI is InChI=1S/C13H25N3.ClH/c1-13(3-4-14-9-13)10-16-7-11-5-15(2)6-12(11)8-16;/h11-12,14H,3-10H2,1-2H3;1H/t11-,12+,13?;.
What are the key properties of (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 259.82 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-5-[(3-methylpyrrolidin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120903554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).