1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one

C17H24N2O — CID 43595543

IUPAC1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1C(C)CC2CNCC21)c1ccccc1
InChIInChI=1S/C17H24N2O/c1-3-15(13-7-5-4-6-8-13)17(20)19-12(2)9-14-10-18-11-16(14)19/h4-8,12,14-16,18H,3,9-11H2,1-2H3
InChIKeyWSOOLSTXABXJIX-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.39
Rot. Bonds3

About 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one

1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one (PubChem CID 43595543) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one
PubChem CID43595543
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1C(C)CC2CNCC21)c1ccccc1
InChIInChI=1S/C17H24N2O/c1-3-15(13-7-5-4-6-8-13)17(20)19-12(2)9-14-10-18-11-16(14)19/h4-8,12,14-16,18H,3,9-11H2,1-2H3
InChIKeyWSOOLSTXABXJIX-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
1-(2-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 62673993
(2-hydroxyphenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595524
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 66394785
N-(2-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596777
(4-chlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595523
2-(3-chlorophenyl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone
CID 62505306
1-(2,6-dimethylpiperazin-1-yl)-2-hydroxy-2-phenylethanone
CID 63909410
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one
CID 124822959
1-(3-methylpiperazin-1-yl)-2-phenylbutan-1-one;hydrochloride
CID 119579782

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one (CID 43595543) is 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one is CCC(C(=O)N1C(C)CC2CNCC21)c1ccccc1.
What is the InChIKey of 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one?
The InChIKey is WSOOLSTXABXJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-15(13-7-5-4-6-8-13)17(20)19-12(2)9-14-10-18-11-16(14)19/h4-8,12,14-16,18H,3,9-11H2,1-2H3.
What are the key properties of 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one?
1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 43595543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).