5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C19H38N2O — CID 140899082

IUPAC5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)CCN1CC2CN(CCCOC(C)(C)C)CC2C1
InChIInChI=1S/C19H38N2O/c1-18(2,3)8-10-21-14-16-12-20(13-17(16)15-21)9-7-11-22-19(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyNMJILSRVBGOXDT-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.49
Rot. Bonds6

About 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 140899082) has the molecular formula C19H38N2O and a molecular weight of 310.53 g/mol. Its IUPAC name is 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID140899082
Molecular FormulaC19H38N2O
Molecular Weight310.53 g/mol
Exact Mass310.30
IUPAC Name5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)CCN1CC2CN(CCCOC(C)(C)C)CC2C1
InChIInChI=1S/C19H38N2O/c1-18(2,3)8-10-21-14-16-12-20(13-17(16)15-21)9-7-11-22-19(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyNMJILSRVBGOXDT-UHFFFAOYSA-N
XLogP3.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.49
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 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 140899082) is 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)CCN1CC2CN(CCCOC(C)(C)C)CC2C1.
What is the InChIKey of 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NMJILSRVBGOXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O/c1-18(2,3)8-10-21-14-16-12-20(13-17(16)15-21)9-7-11-22-19(4,5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 310.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutyl)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 140899082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).