1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C11H18F3N3O — CID 103194950

IUPAC1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCCC(N1CCCC2C(=O)NCC21)C(F)(F)F
InChIInChI=1S/C11H18F3N3O/c12-11(13,14)9(3-4-15)17-5-1-2-7-8(17)6-16-10(7)18/h7-9H,1-6,15H2,(H,16,18)
InChIKeyJVIJGBMYORXLGF-UHFFFAOYSA-N
MW265.28 g/mol
LogP0.48
Rot. Bonds3

About 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194950) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194950
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCCC(N1CCCC2C(=O)NCC21)C(F)(F)F
InChIInChI=1S/C11H18F3N3O/c12-11(13,14)9(3-4-15)17-5-1-2-7-8(17)6-16-10(7)18/h7-9H,1-6,15H2,(H,16,18)
InChIKeyJVIJGBMYORXLGF-UHFFFAOYSA-N
XLogP0.48
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

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(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
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rac-(4aR,7aS)-octahydro-1H-pyrrolo(3,4-b)pyridin-5-one hydrochloride
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7,7-Difluoro-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
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N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
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1-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone
CID 89191101
1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194950) is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is NCCC(N1CCCC2C(=O)NCC21)C(F)(F)F.
What is the InChIKey of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JVIJGBMYORXLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c12-11(13,14)9(3-4-15)17-5-1-2-7-8(17)6-16-10(7)18/h7-9H,1-6,15H2,(H,16,18).
What are the key properties of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 265.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).