1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one

C17H31N3O2 — CID 125417519

IUPAC1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
SMILESCC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)CN12
InChIInChI=1S/C17H31N3O2/c1-12(2)6-18-9-17(10-18)11-19(16(22)13(3)4)7-14-5-15(21)8-20(14)17/h12-15,21H,5-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyJAJUIJSWGBBBDE-HUUCEWRRSA-N
MW309.45 g/mol
LogP0.63
Rot. Bonds3

About 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one

1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one (PubChem CID 125417519) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
PubChem CID125417519
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
SMILESCC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)CN12
InChIInChI=1S/C17H31N3O2/c1-12(2)6-18-9-17(10-18)11-19(16(22)13(3)4)7-14-5-15(21)8-20(14)17/h12-15,21H,5-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyJAJUIJSWGBBBDE-HUUCEWRRSA-N
XLogP0.63
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one (CID 125417519) is 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one is CC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)CN12.
What is the InChIKey of 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
The InChIKey is JAJUIJSWGBBBDE-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-12(2)6-18-9-17(10-18)11-19(16(22)13(3)4)7-14-5-15(21)8-20(14)17/h12-15,21H,5-11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one has a molecular weight of 309.45 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 125417519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).