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

C9H12F2N2O2 — CID 103516150

IUPAC1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)C(F)F
InChIInChI=1S/C9H12F2N2O2/c10-7(11)9(15)13-3-1-2-5-6(13)4-12-8(5)14/h5-7H,1-4H2,(H,12,14)
InChIKeyXVAANHPWUJSYIS-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.01
Rot. Bonds1

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

1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103516150) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103516150
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)C(F)F
InChIInChI=1S/C9H12F2N2O2/c10-7(11)9(15)13-3-1-2-5-6(13)4-12-8(5)14/h5-7H,1-4H2,(H,12,14)
InChIKeyXVAANHPWUJSYIS-UHFFFAOYSA-N
XLogP-0.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

7-Methyl-octahydropyrrolo(1,2-a)piperazin-6-one
CID 45099425
(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 119031176
rac-(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 122163742
rac-(4aR,7aS)-octahydro-1H-pyrrolo(3,4-b)pyridin-5-one hydrochloride
CID 138040354
2-(3,3,3-Trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72922471
(4aR,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 91654543
N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 136587960
7,7-Difluoro-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 59215882
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
CID 118115608
(3aR,7aR)-2-(2-aminoacetyl)-3a-fluoro-5-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 141315045
N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3,3,3-trifluoropropanamide
CID 50958937

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103516150) is 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2C(=O)C(F)F.
What is the InChIKey of 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XVAANHPWUJSYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c10-7(11)9(15)13-3-1-2-5-6(13)4-12-8(5)14/h5-7H,1-4H2,(H,12,14).
What are the key properties of 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 218.20 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroacetyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103516150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).