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

C15H19N3O2S — CID 95768190

IUPAC3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
SMILESC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2S/c1-12-10-17-7-3-5-14(17)11-18(12)21(19,20)15-6-2-4-13(8-15)9-16/h2,4,6,8,12,14H,3,5,7,10-11H2,1H3/t12-,14-/m1/s1
InChIKeyVIQXKXXWVOMLFV-TZMCWYRMSA-N
MW305.40 g/mol
LogP1.42
Rot. Bonds2

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

3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile (PubChem CID 95768190) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
PubChem CID95768190
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
SMILESC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2S/c1-12-10-17-7-3-5-14(17)11-18(12)21(19,20)15-6-2-4-13(8-15)9-16/h2,4,6,8,12,14H,3,5,7,10-11H2,1H3/t12-,14-/m1/s1
InChIKeyVIQXKXXWVOMLFV-TZMCWYRMSA-N
XLogP1.42
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 129425478
4-[[(3S,9aS)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 98847339
4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 97214448
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
CID 115625427
4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79941038
3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 35406577
2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71931391
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
(3S,8aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95768177

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile (CID 95768190) is 3-[[(3R,8aR)-3-methyl-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,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile is C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The InChIKey is VIQXKXXWVOMLFV-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-12-10-17-7-3-5-14(17)11-18(12)21(19,20)15-6-2-4-13(8-15)9-16/h2,4,6,8,12,14H,3,5,7,10-11H2,1H3/t12-,14-/m1/s1.
What are the key properties of 3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 95768190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).