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

C14H21FN2O2 — CID 131684952

IUPAC5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCCN1CCC2CN(C(=O)C3(F)CCC3)CC2C1=O
InChIInChI=1S/C14H21FN2O2/c1-2-16-7-4-10-8-17(9-11(10)12(16)18)13(19)14(15)5-3-6-14/h10-11H,2-9H2,1H3
InChIKeyKMYNNBRQBVYHRB-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.21
Rot. Bonds2

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

5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 131684952) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID131684952
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCCN1CCC2CN(C(=O)C3(F)CCC3)CC2C1=O
InChIInChI=1S/C14H21FN2O2/c1-2-16-7-4-10-8-17(9-11(10)12(16)18)13(19)14(15)5-3-6-14/h10-11H,2-9H2,1H3
InChIKeyKMYNNBRQBVYHRB-UHFFFAOYSA-N
XLogP1.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 131684952) is 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CCN1CCC2CN(C(=O)C3(F)CCC3)CC2C1=O.
What is the InChIKey of 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is KMYNNBRQBVYHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-2-16-7-4-10-8-17(9-11(10)12(16)18)13(19)14(15)5-3-6-14/h10-11H,2-9H2,1H3.
What are the key properties of 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 268.33 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1-fluorocyclobutanecarbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 131684952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).