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

C11H22N2O — CID 118534994

IUPAC(3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOCCCN1C[C@H]2CN(C)C[C@H]2C1
InChIInChI=1S/C11H22N2O/c1-12-6-10-8-13(4-3-5-14-2)9-11(10)7-12/h10-11H,3-9H2,1-2H3/t10-,11+
InChIKeyNNKTYLHGLNRIJB-PHIMTYICSA-N
MW198.31 g/mol
LogP0.52
Rot. Bonds4

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

(3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118534994) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118534994
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOCCCN1C[C@H]2CN(C)C[C@H]2C1
InChIInChI=1S/C11H22N2O/c1-12-6-10-8-13(4-3-5-14-2)9-11(10)7-12/h10-11H,3-9H2,1-2H3/t10-,11+
InChIKeyNNKTYLHGLNRIJB-PHIMTYICSA-N
XLogP0.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118534994) is (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COCCCN1C[C@H]2CN(C)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NNKTYLHGLNRIJB-PHIMTYICSA-N. The full InChI is InChI=1S/C11H22N2O/c1-12-6-10-8-13(4-3-5-14-2)9-11(10)7-12/h10-11H,3-9H2,1-2H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 198.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118534994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).