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

C13H19FN2O3 — CID 163394285

IUPAC1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@@H]3CNCC[C@]3(F)C2=O)CCC1
InChIInChI=1S/C13H19FN2O3/c14-13-4-5-15-6-9(13)7-16(10(13)17)8-12(11(18)19)2-1-3-12/h9,15H,1-8H2,(H,18,19)/t9-,13+/m0/s1
InChIKeyWTDLARASNHFPJO-TVQRCGJNSA-N
MW270.30 g/mol
LogP0.40
Rot. Bonds3

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

1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 163394285) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID163394285
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@@H]3CNCC[C@]3(F)C2=O)CCC1
InChIInChI=1S/C13H19FN2O3/c14-13-4-5-15-6-9(13)7-16(10(13)17)8-12(11(18)19)2-1-3-12/h9,15H,1-8H2,(H,18,19)/t9-,13+/m0/s1
InChIKeyWTDLARASNHFPJO-TVQRCGJNSA-N
XLogP0.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid (CID 163394285) is 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CN2C[C@@H]3CNCC[C@]3(F)C2=O)CCC1.
What is the InChIKey of 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WTDLARASNHFPJO-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H19FN2O3/c14-13-4-5-15-6-9(13)7-16(10(13)17)8-12(11(18)19)2-1-3-12/h9,15H,1-8H2,(H,18,19)/t9-,13+/m0/s1.
What are the key properties of 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 270.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163394285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).