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

C8H13FN2O — CID 125261922

IUPAC(3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1C[C@@H]2CCNC(=O)[C@]2(F)C1
InChIInChI=1S/C8H13FN2O/c1-11-4-6-2-3-10-7(12)8(6,9)5-11/h6H,2-5H2,1H3,(H,10,12)/t6-,8-/m0/s1
InChIKeyXRHVIULYESBVCJ-XPUUQOCRSA-N
MW172.20 g/mol
LogP-0.22
Rot. Bonds

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

(3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 125261922) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID125261922
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name(3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1C[C@@H]2CCNC(=O)[C@]2(F)C1
InChIInChI=1S/C8H13FN2O/c1-11-4-6-2-3-10-7(12)8(6,9)5-11/h6H,2-5H2,1H3,(H,10,12)/t6-,8-/m0/s1
InChIKeyXRHVIULYESBVCJ-XPUUQOCRSA-N
XLogP-0.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

rac-(3aR,7aR)-octahydro-1H-pyrrolo(3,4-c)pyridin-1-one
CID 92845009
(3aS,7aS)-2,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione
CID 10329476
3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 14201948
3a,7a-dimethyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 44308581
(3aR,7aR)-3a,7a-dimethyl-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-3,4-dione
CID 44308582
(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-(3aR,7aR)-octahydro-1H-pyrrolo[3,4-c]pyridin-3-one hydrochloride
CID 177699516
(3Ar,7ar)-rel-octahydro-3h-pyrrolo[3,4-c]pyridin-3-one
CID 66675741
3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 69198857
octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
CID 50990315
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 125261922) is (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CN1C[C@@H]2CCNC(=O)[C@]2(F)C1.
What is the InChIKey of (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is XRHVIULYESBVCJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-11-4-6-2-3-10-7(12)8(6,9)5-11/h6H,2-5H2,1H3,(H,10,12)/t6-,8-/m0/s1.
What are the key properties of (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 172.20 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a-fluoro-2-methyl-1,3,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 125261922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).