2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C13H19FN2O2 — CID 131684957

IUPAC2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CCC2CN(C(=O)C3(F)CCC3)CC2C1=O
InChIInChI=1S/C13H19FN2O2/c1-15-6-3-9-7-16(8-10(9)11(15)17)12(18)13(14)4-2-5-13/h9-10H,2-8H2,1H3
InChIKeyZWKVFNSDPXFLPD-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.82
Rot. Bonds1

About 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 131684957) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID131684957
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CCC2CN(C(=O)C3(F)CCC3)CC2C1=O
InChIInChI=1S/C13H19FN2O2/c1-15-6-3-9-7-16(8-10(9)11(15)17)12(18)13(14)4-2-5-13/h9-10H,2-8H2,1H3
InChIKeyZWKVFNSDPXFLPD-UHFFFAOYSA-N
XLogP0.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 131684957) is 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CN1CCC2CN(C(=O)C3(F)CCC3)CC2C1=O.
What is the InChIKey of 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is ZWKVFNSDPXFLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-15-6-3-9-7-16(8-10(9)11(15)17)12(18)13(14)4-2-5-13/h9-10H,2-8H2,1H3.
What are the key properties of 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 254.30 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorocyclobutanecarbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 131684957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).