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

C14H20N2O — CID 92759328

IUPAC(3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN[C@@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C14H20N2O/c17-14-7-13-8-15-12(9-16(13)10-14)6-11-4-2-1-3-5-11/h1-5,12-15,17H,6-10H2/t12-,13-,14+/m0/s1
InChIKeySJCVUICPBJVSSE-MELADBBJSA-N
MW232.33 g/mol
LogP0.64
Rot. Bonds2

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

(3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 92759328) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
PubChem CID92759328
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN[C@@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C14H20N2O/c17-14-7-13-8-15-12(9-16(13)10-14)6-11-4-2-1-3-5-11/h1-5,12-15,17H,6-10H2/t12-,13-,14+/m0/s1
InChIKeySJCVUICPBJVSSE-MELADBBJSA-N
XLogP0.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol (CID 92759328) is (3S,7R,8aS)-3-benzyl-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-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-benzyl-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](Cc3ccccc3)CN2C1.
What is the InChIKey of (3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is SJCVUICPBJVSSE-MELADBBJSA-N. The full InChI is InChI=1S/C14H20N2O/c17-14-7-13-8-15-12(9-16(13)10-14)6-11-4-2-1-3-5-11/h1-5,12-15,17H,6-10H2/t12-,13-,14+/m0/s1.
What are the key properties of (3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 232.33 g/mol, XLogP of 0.64, 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-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 92759328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).