1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone

C17H22N2O3 — CID 138054702

IUPAC1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(C(=O)Cc3ccccc3CO)C[C@@H]2C1
InChIInChI=1S/C17H22N2O3/c1-12(21)18-7-15-9-19(10-16(15)8-18)17(22)6-13-4-2-3-5-14(13)11-20/h2-5,15-16,20H,6-11H2,1H3/t15-,16+
InChIKeyYKYISQLZKKNORK-IYBDPMFKSA-N
MW302.37 g/mol
LogP0.66
Rot. Bonds3

About 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone

1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone (PubChem CID 138054702) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone
PubChem CID138054702
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(C(=O)Cc3ccccc3CO)C[C@@H]2C1
InChIInChI=1S/C17H22N2O3/c1-12(21)18-7-15-9-19(10-16(15)8-18)17(22)6-13-4-2-3-5-14(13)11-20/h2-5,15-16,20H,6-11H2,1H3/t15-,16+
InChIKeyYKYISQLZKKNORK-IYBDPMFKSA-N
XLogP0.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone
CID 43603862
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
2-(2-aminophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79189038
2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990769
2-(2-aminophenyl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102931485
2-(2-chlorophenyl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934709
acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 154910051
1-[2-(2-hydroxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 80741465
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone (CID 138054702) is 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone is CC(=O)N1C[C@@H]2CN(C(=O)Cc3ccccc3CO)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone?
The InChIKey is YKYISQLZKKNORK-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(21)18-7-15-9-19(10-16(15)8-18)17(22)6-13-4-2-3-5-14(13)11-20/h2-5,15-16,20H,6-11H2,1H3/t15-,16+.
What are the key properties of 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone?
1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone has a molecular weight of 302.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 138054702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).