(3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol

C15H19F3N2O — CID 155765850

IUPAC(3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN[C@@H](Cc3ccc(C(F)(F)F)cc3)CN2C1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)11-3-1-10(2-4-11)5-12-8-20-9-14(21)6-13(20)7-19-12/h1-4,12-14,19,21H,5-9H2/t12-,13-,14+/m0/s1
InChIKeyBUYHDYPYEIOXLH-MELADBBJSA-N
MW300.32 g/mol
LogP1.65
Rot. Bonds2

About (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 155765850) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
PubChem CID155765850
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN[C@@H](Cc3ccc(C(F)(F)F)cc3)CN2C1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)11-3-1-10(2-4-11)5-12-8-20-9-14(21)6-13(20)7-19-12/h1-4,12-14,19,21H,5-9H2/t12-,13-,14+/m0/s1
InChIKeyBUYHDYPYEIOXLH-MELADBBJSA-N
XLogP1.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol (CID 155765850) is (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol is O[C@@H]1C[C@H]2CN[C@@H](Cc3ccc(C(F)(F)F)cc3)CN2C1.
What is the InChIKey of (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is BUYHDYPYEIOXLH-MELADBBJSA-N. The full InChI is InChI=1S/C15H19F3N2O/c16-15(17,18)11-3-1-10(2-4-11)5-12-8-20-9-14(21)6-13(20)7-19-12/h1-4,12-14,19,21H,5-9H2/t12-,13-,14+/m0/s1.
What are the key properties of (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 300.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 155765850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).