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

C16H22N2O2 — CID 120660261

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H22N2O2/c1-11-3-4-12(2)15(5-11)20-10-16(19)18-8-13-6-17-7-14(13)9-18/h3-5,13-14,17H,6-10H2,1-2H3/t13-,14+
InChIKeyASLPQIQGBYSOFN-OKILXGFUSA-N
MW274.36 g/mol
LogP1.36
Rot. Bonds3

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone (PubChem CID 120660261) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
PubChem CID120660261
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H22N2O2/c1-11-3-4-12(2)15(5-11)20-10-16(19)18-8-13-6-17-7-14(13)9-18/h3-5,13-14,17H,6-10H2,1-2H3/t13-,14+
InChIKeyASLPQIQGBYSOFN-OKILXGFUSA-N
XLogP1.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone with MolForge

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Related Compounds

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
(3R,4R)-4-cyclopropyl-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979623
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 118555851
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
2-(2,5-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472337
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 120657748
2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966187
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone (CID 120660261) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone?
The InChIKey is ASLPQIQGBYSOFN-OKILXGFUSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-3-4-12(2)15(5-11)20-10-16(19)18-8-13-6-17-7-14(13)9-18/h3-5,13-14,17H,6-10H2,1-2H3/t13-,14+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 120660261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).