5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C11H22N2O — CID 66207693

IUPAC5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOCCCN1CC2CNCC2C1C
InChIInChI=1S/C11H22N2O/c1-9-11-7-12-6-10(11)8-13(9)4-3-5-14-2/h9-12H,3-8H2,1-2H3
InChIKeyUELVPESDRKTEJZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.56
Rot. Bonds4

About 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207693) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207693
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOCCCN1CC2CNCC2C1C
InChIInChI=1S/C11H22N2O/c1-9-11-7-12-6-10(11)8-13(9)4-3-5-14-2/h9-12H,3-8H2,1-2H3
InChIKeyUELVPESDRKTEJZ-UHFFFAOYSA-N
XLogP0.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
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 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207693) is 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COCCCN1CC2CNCC2C1C.
What is the InChIKey of 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is UELVPESDRKTEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9-11-7-12-6-10(11)8-13(9)4-3-5-14-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 198.31 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).