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

C14H16ClFN2O3S — CID 137342865

IUPAC(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-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)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFN2O3S/c1-9-14(19)17-6-2-3-10(17)8-18(9)22(20,21)11-4-5-13(16)12(15)7-11/h4-5,7,9-10H,2-3,6,8H2,1H3/t9-,10-/m1/s1
InChIKeyALFQEJQATAKZGF-NXEZZACHSA-N
MW346.81 g/mol
LogP1.86
Rot. Bonds2

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

(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137342865) has the molecular formula C14H16ClFN2O3S and a molecular weight of 346.81 g/mol. Its IUPAC name is (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137342865
Molecular FormulaC14H16ClFN2O3S
Molecular Weight346.81 g/mol
Exact Mass346.06
IUPAC Name(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-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)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFN2O3S/c1-9-14(19)17-6-2-3-10(17)8-18(9)22(20,21)11-4-5-13(16)12(15)7-11/h4-5,7,9-10H,2-3,6,8H2,1H3/t9-,10-/m1/s1
InChIKeyALFQEJQATAKZGF-NXEZZACHSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (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) is (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-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)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is ALFQEJQATAKZGF-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16ClFN2O3S/c1-9-14(19)17-6-2-3-10(17)8-18(9)22(20,21)11-4-5-13(16)12(15)7-11/h4-5,7,9-10H,2-3,6,8H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 346.81 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137342865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).