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

C17H20N2O2 — CID 66207735

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1coc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-2-15-13-8-18-7-11(13)9-19(15)17(20)14-10-21-16-6-4-3-5-12(14)16/h3-6,10-11,13,15,18H,2,7-9H2,1H3
InChIKeyYOHFYQDAJUMOHM-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.50
Rot. Bonds2

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

1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66207735) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66207735
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1coc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-2-15-13-8-18-7-11(13)9-19(15)17(20)14-10-21-16-6-4-3-5-12(14)16/h3-6,10-11,13,15,18H,2,7-9H2,1H3
InChIKeyYOHFYQDAJUMOHM-UHFFFAOYSA-N
XLogP2.50
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66207735) is 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CCC1C2CNCC2CN1C(=O)c1coc2ccccc12.
What is the InChIKey of 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is YOHFYQDAJUMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-15-13-8-18-7-11(13)9-19(15)17(20)14-10-21-16-6-4-3-5-12(14)16/h3-6,10-11,13,15,18H,2,7-9H2,1H3.
What are the key properties of 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 284.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66207735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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