1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone

C21H24N2O2 — CID 35527670

IUPAC1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone
SMILESO=C(COc1ccc(-c2ccccc2)cc1)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C21H24N2O2/c24-21(23-14-13-22-12-4-7-19(22)15-23)16-25-20-10-8-18(9-11-20)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-16H2/t19-/m1/s1
InChIKeyJXXOAVBUUJIRHP-LJQANCHMSA-N
MW336.44 g/mol
LogP3.04
Rot. Bonds4

About 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone

1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone (PubChem CID 35527670) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone
PubChem CID35527670
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone
SMILESO=C(COc1ccc(-c2ccccc2)cc1)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C21H24N2O2/c24-21(23-14-13-22-12-4-7-19(22)15-23)16-25-20-10-8-18(9-11-20)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-16H2/t19-/m1/s1
InChIKeyJXXOAVBUUJIRHP-LJQANCHMSA-N
XLogP3.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-aminophenoxy)ethanone
CID 61109614
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
2-(4-phenylphenoxy)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150913
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-phenylphenoxy)ethanone
CID 122257957
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679

Frequently Asked Questions

What is the IUPAC name of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone?
The IUPAC name of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone (CID 35527670) is 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone.
What is the SMILES notation for 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone?
The canonical SMILES for 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone is O=C(COc1ccc(-c2ccccc2)cc1)N1CCN2CCC[C@@H]2C1.
What is the InChIKey of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone?
The InChIKey is JXXOAVBUUJIRHP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21(23-14-13-22-12-4-7-19(22)15-23)16-25-20-10-8-18(9-11-20)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-16H2/t19-/m1/s1.
What are the key properties of 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone?
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone has a molecular weight of 336.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone is sourced from PubChem (CID 35527670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).