1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone

C17H24N2O — CID 66209282

IUPAC1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone
SMILESCCC1C2CNCC2CN1C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C17H24N2O/c1-3-16-15-10-18-9-14(15)11-19(16)17(20)8-13-6-4-12(2)5-7-13/h4-7,14-16,18H,3,8-11H2,1-2H3
InChIKeyZPDNSNAPSCYCLE-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone

1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone (PubChem CID 66209282) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone
PubChem CID66209282
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone
SMILESCCC1C2CNCC2CN1C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C17H24N2O/c1-3-16-15-10-18-9-14(15)11-19(16)17(20)8-13-6-4-12(2)5-7-13/h4-7,14-16,18H,3,8-11H2,1-2H3
InChIKeyZPDNSNAPSCYCLE-UHFFFAOYSA-N
XLogP1.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone (CID 66209282) is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone is CCC1C2CNCC2CN1C(=O)Cc1ccc(C)cc1.
What is the InChIKey of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone?
The InChIKey is ZPDNSNAPSCYCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-16-15-10-18-9-14(15)11-19(16)17(20)8-13-6-4-12(2)5-7-13/h4-7,14-16,18H,3,8-11H2,1-2H3.
What are the key properties of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone?
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone has a molecular weight of 272.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 66209282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).