(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C15H19FN2O3S — CID 137340027

IUPAC(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1ccc(F)c(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)[C@H]2C)c1
InChIInChI=1S/C15H19FN2O3S/c1-10-5-6-13(16)14(8-10)22(20,21)18-9-12-4-3-7-17(12)15(19)11(18)2/h5-6,8,11-12H,3-4,7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeyYPBCEUQCXOWOCF-NEPJUHHUSA-N
MW326.39 g/mol
LogP1.52
Rot. Bonds2

About (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137340027) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137340027
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1ccc(F)c(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)[C@H]2C)c1
InChIInChI=1S/C15H19FN2O3S/c1-10-5-6-13(16)14(8-10)22(20,21)18-9-12-4-3-7-17(12)15(19)11(18)2/h5-6,8,11-12H,3-4,7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeyYPBCEUQCXOWOCF-NEPJUHHUSA-N
XLogP1.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342865
(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341741
3-(2,5-dimethylpyrrolidin-1-yl)-1-(2-fluoro-5-methylphenyl)sulfonylpiperidine
CID 47811921
(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337513
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340687
(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340209
(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
CID 104975157
1-(2-fluoro-5-methylphenyl)sulfonyl-2-methylpiperazine
CID 62673310
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile
CID 137344103

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137340027) is (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is Cc1ccc(F)c(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)[C@H]2C)c1.
What is the InChIKey of (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is YPBCEUQCXOWOCF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-10-5-6-13(16)14(8-10)22(20,21)18-9-12-4-3-7-17(12)15(19)11(18)2/h5-6,8,11-12H,3-4,7,9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 326.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137340027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).