(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C15H19ClN2O3S — CID 137340687

IUPAC(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O3S/c1-11-15(19)17-7-3-6-14(17)9-18(11)22(20,21)10-12-4-2-5-13(16)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyCXWLZBCDTANJKD-RISCZKNCSA-N
MW342.85 g/mol
LogP1.86
Rot. Bonds3

About (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137340687) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137340687
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Name(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O3S/c1-11-15(19)17-7-3-6-14(17)9-18(11)22(20,21)10-12-4-2-5-13(16)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyCXWLZBCDTANJKD-RISCZKNCSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342101
(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
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
(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
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121178855
(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340209
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
CID 137444331
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425319

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137340687) is (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@@H]1C(=O)N2CCC[C@H]2CN1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is CXWLZBCDTANJKD-RISCZKNCSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-11-15(19)17-7-3-6-14(17)9-18(11)22(20,21)10-12-4-2-5-13(16)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 342.85 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137340687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).