2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid

C13H19FN2O3 — CID 163394281

IUPAC2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1N1C[C@@H]2CNCC[C@]2(F)C1=O
InChIInChI=1S/C13H19FN2O3/c14-13-4-5-15-6-8(13)7-16(12(13)19)10-3-1-2-9(10)11(17)18/h8-10,15H,1-7H2,(H,17,18)/t8-,9?,10?,13+/m0/s1
InChIKeyLLZAFKXEYWZYKK-PPVZGCELSA-N
MW270.30 g/mol
LogP0.40
Rot. Bonds2

About 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid

2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 163394281) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid
PubChem CID163394281
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1N1C[C@@H]2CNCC[C@]2(F)C1=O
InChIInChI=1S/C13H19FN2O3/c14-13-4-5-15-6-8(13)7-16(12(13)19)10-3-1-2-9(10)11(17)18/h8-10,15H,1-7H2,(H,17,18)/t8-,9?,10?,13+/m0/s1
InChIKeyLLZAFKXEYWZYKK-PPVZGCELSA-N
XLogP0.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid (CID 163394281) is 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1N1C[C@@H]2CNCC[C@]2(F)C1=O.
What is the InChIKey of 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is LLZAFKXEYWZYKK-PPVZGCELSA-N. The full InChI is InChI=1S/C13H19FN2O3/c14-13-4-5-15-6-8(13)7-16(12(13)19)10-3-1-2-9(10)11(17)18/h8-10,15H,1-7H2,(H,17,18)/t8-,9?,10?,13+/m0/s1.
What are the key properties of 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid?
2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 270.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 163394281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).