3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one

C19H36N2O2 — CID 177106561

IUPAC3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CN(CCCOC(C)(C)C)CC2C1
InChIInChI=1S/C19H36N2O2/c1-18(2,3)10-17(22)21-13-15-11-20(12-16(15)14-21)8-7-9-23-19(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyZQYJHVAUEANZQW-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.02
Rot. Bonds5

About 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one

3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one (PubChem CID 177106561) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
PubChem CID177106561
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CN(CCCOC(C)(C)C)CC2C1
InChIInChI=1S/C19H36N2O2/c1-18(2,3)10-17(22)21-13-15-11-20(12-16(15)14-21)8-7-9-23-19(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyZQYJHVAUEANZQW-UHFFFAOYSA-N
XLogP3.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.02
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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Related Compounds

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
4,4-Dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
CID 140899184
1-[5-(3,3-Dimethylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3,3-dimethylbutan-1-one
CID 156490482
N-[[6a-methyl-2,5-di(propanoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-3a-yl]methyl]-N-ethylpropanamide
CID 167162328
3,3-Dimethyl-1-[2-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 169289992
3,3-Dimethyl-1-[2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170777503
1-[(3aR,6aS)-2-(3,3-dimethylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutan-1-one
CID 172140364
2,5-Di-tert-butyl 3a-ethyl (3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
CID 131847343
1-[2-(2,2-Dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 134071375

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one (CID 177106561) is 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one is CC(C)(C)CC(=O)N1CC2CN(CCCOC(C)(C)C)CC2C1.
What is the InChIKey of 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
The InChIKey is ZQYJHVAUEANZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-18(2,3)10-17(22)21-13-15-11-20(12-16(15)14-21)8-7-9-23-19(4,5)6/h15-16H,7-14H2,1-6H3.
What are the key properties of 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one?
3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one has a molecular weight of 324.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one is sourced from PubChem (CID 177106561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).