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

C15H19FN2O3S — CID 137342101

IUPAC(3R,8aS)-2-[(4-fluorophenyl)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)Cc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3S/c1-11-15(19)17-8-2-3-14(17)9-18(11)22(20,21)10-12-4-6-13(16)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t11-,14+/m1/s1
InChIKeyVOVYLHJHMPUSOK-RISCZKNCSA-N
MW326.39 g/mol
LogP1.35
Rot. Bonds3

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

(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137342101) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is (3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137342101
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name(3R,8aS)-2-[(4-fluorophenyl)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)Cc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3S/c1-11-15(19)17-8-2-3-14(17)9-18(11)22(20,21)10-12-4-6-13(16)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t11-,14+/m1/s1
InChIKeyVOVYLHJHMPUSOK-RISCZKNCSA-N
XLogP1.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137342101) is (3R,8aS)-2-[(4-fluorophenyl)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-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aS)-2-[(4-fluorophenyl)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)Cc1ccc(F)cc1.
What is the InChIKey of (3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is VOVYLHJHMPUSOK-RISCZKNCSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-11-15(19)17-8-2-3-14(17)9-18(11)22(20,21)10-12-4-6-13(16)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of (3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-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 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137342101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).