(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H22N2O2S — CID 102683941

IUPAC(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCS(=O)(=O)c1ccc(N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C15H22N2O2S/c1-2-20(18,19)14-7-5-13(6-8-14)17-10-12-4-3-9-16-15(12)11-17/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15+/m0/s1
InChIKeyXKAVTALZDGYNNZ-SWLSCSKDSA-N
MW294.42 g/mol
LogP1.67
Rot. Bonds3

About (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683941) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683941
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCS(=O)(=O)c1ccc(N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C15H22N2O2S/c1-2-20(18,19)14-7-5-13(6-8-14)17-10-12-4-3-9-16-15(12)11-17/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15+/m0/s1
InChIKeyXKAVTALZDGYNNZ-SWLSCSKDSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683941) is (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCS(=O)(=O)c1ccc(N2C[C@@H]3CCCN[C@@H]3C2)cc1.
What is the InChIKey of (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is XKAVTALZDGYNNZ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-20(18,19)14-7-5-13(6-8-14)17-10-12-4-3-9-16-15(12)11-17/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 294.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).