(7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

C9H17FN2 — CID 153418418

IUPAC(7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESCCC1CNC[C@@H]2C[C@H](F)CN12
InChIInChI=1S/C9H17FN2/c1-2-8-4-11-5-9-3-7(10)6-12(8)9/h7-9,11H,2-6H2,1H3/t7-,8?,9-/m0/s1
InChIKeyVPFSXESXWCGQJA-SMOXQLQSSA-N
MW172.25 g/mol
LogP0.78
Rot. Bonds1

About (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

(7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (PubChem CID 153418418) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
PubChem CID153418418
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESCCC1CNC[C@@H]2C[C@H](F)CN12
InChIInChI=1S/C9H17FN2/c1-2-8-4-11-5-9-3-7(10)6-12(8)9/h7-9,11H,2-6H2,1H3/t7-,8?,9-/m0/s1
InChIKeyVPFSXESXWCGQJA-SMOXQLQSSA-N
XLogP0.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-octahydropyrrolo(1,2-a)piperazine
CID 18958803
Octahydropyrrolo(1,2-a)pyrazine
CID 558578
3-(Pyrrolidin-1-yl)piperidine
CID 573611
1-Methyloctahydropyrrolo(1,2-a)pyrazine
CID 44827712
1-[(Pyrrolidin-2-yl)methyl]piperidine
CID 3973870
(6S)-1,4-Diazabicyclo(4.3.0)nonane
CID 781249
(3S,8aS)-Octahydro-3-methyl-pyrrolo[1,2-a]pyrazine
CID 24903578
(8aS)-octahydropyrrolo[1,2-a]piperazine dihydrochloride
CID 43810632
(R)-octahydropyrrolo[1,2-a]pyrazine dihydrochloride
CID 44828674
(8aS)-7,7-difluoro-octahydropyrrolo(1,2-a)piperazine dihydrochloride
CID 50988389
(3S,8aS)-3-Ethyloctahydro-pyrrolo(1,2-a)pyrazine
CID 54775527
4-methyl-octahydro-1H-pyrrolo[3,2-b]pyridine
CID 59170708

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (CID 153418418) is (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is CCC1CNC[C@@H]2C[C@H](F)CN12.
What is the InChIKey of (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The InChIKey is VPFSXESXWCGQJA-SMOXQLQSSA-N. The full InChI is InChI=1S/C9H17FN2/c1-2-8-4-11-5-9-3-7(10)6-12(8)9/h7-9,11H,2-6H2,1H3/t7-,8?,9-/m0/s1.
What are the key properties of (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
(7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine has a molecular weight of 172.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-4-ethyl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 153418418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).