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

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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Related Compounds

(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone
CID 66209686
(2-chloro-5-hydroxyphenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 106502652
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone
CID 66208719
(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210060
(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66209682
1-benzofuran-3-yl-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705753
(3-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210254
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-pyridazin-4-ylmethanone
CID 104671600
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104671599
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105064142
2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66208521
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenoxyethanone
CID 66207936

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).