3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile

C16H21N3O2S — CID 129425478

IUPAC3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
SMILESCC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2S/c1-2-14-11-18-8-4-6-15(18)12-19(14)22(20,21)16-7-3-5-13(9-16)10-17/h3,5,7,9,14-15H,2,4,6,8,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyLVQAQTGYYNSELA-CABCVRRESA-N
MW319.43 g/mol
LogP1.81
Rot. Bonds3

About 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile

3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile (PubChem CID 129425478) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
PubChem CID129425478
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
SMILESCC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2S/c1-2-14-11-18-8-4-6-15(18)12-19(14)22(20,21)16-7-3-5-13(9-16)10-17/h3,5,7,9,14-15H,2,4,6,8,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyLVQAQTGYYNSELA-CABCVRRESA-N
XLogP1.81
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 95768190
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
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3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
(3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95780310
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile (CID 129425478) is 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile is CC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The InChIKey is LVQAQTGYYNSELA-CABCVRRESA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-14-11-18-8-4-6-15(18)12-19(14)22(20,21)16-7-3-5-13(9-16)10-17/h3,5,7,9,14-15H,2,4,6,8,11-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile has a molecular weight of 319.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 129425478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).