(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C17H19F3N2O2 — CID 137337538

IUPAC(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-11-16(24)21-8-4-6-13(21)10-22(11)15(23)9-12-5-2-3-7-14(12)17(18,19)20/h2-3,5,7,11,13H,4,6,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyWXPUGWAOFDSMCL-DGCLKSJQSA-N
MW340.35 g/mol
LogP2.47
Rot. Bonds2

About (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137337538) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137337538
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-11-16(24)21-8-4-6-13(21)10-22(11)15(23)9-12-5-2-3-7-14(12)17(18,19)20/h2-3,5,7,11,13H,4,6,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyWXPUGWAOFDSMCL-DGCLKSJQSA-N
XLogP2.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137337538) is (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is WXPUGWAOFDSMCL-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-11-16(24)21-8-4-6-13(21)10-22(11)15(23)9-12-5-2-3-7-14(12)17(18,19)20/h2-3,5,7,11,13H,4,6,8-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 340.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137337538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).