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

C20H38N2O2 — CID 140899184

IUPAC4,4-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
SMILESCC(C)(C)CCC(=O)N1CC2CN(CCCOC(C)(C)C)CC2C1
InChIInChI=1S/C20H38N2O2/c1-19(2,3)9-8-18(23)22-14-16-12-21(13-17(16)15-22)10-7-11-24-20(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyKUSRBLZADSMJPF-UHFFFAOYSA-N
MW338.54 g/mol
LogP3.41
Rot. Bonds6

About 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

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 (PubChem CID 140899184) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4-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
PubChem CID140899184
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name4,4-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
SMILESCC(C)(C)CCC(=O)N1CC2CN(CCCOC(C)(C)C)CC2C1
InChIInChI=1S/C20H38N2O2/c1-19(2,3)9-8-18(23)22-14-16-12-21(13-17(16)15-22)10-7-11-24-20(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyKUSRBLZADSMJPF-UHFFFAOYSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.41
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CCC(=O)N1CC2CN(CCCOC(C)(C)C)CC2C1.
What is the InChIKey of 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?
The InChIKey is KUSRBLZADSMJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-19(2,3)9-8-18(23)22-14-16-12-21(13-17(16)15-22)10-7-11-24-20(4,5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 338.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140899184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).