1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H20N2O2S — CID 102680755

IUPAC1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(Cc1ccccc1)N1CCCC2CNCC21
InChIInChI=1S/C14H20N2O2S/c17-19(18,11-12-5-2-1-3-6-12)16-8-4-7-13-9-15-10-14(13)16/h1-3,5-6,13-15H,4,7-11H2
InChIKeyUUIKTFFYINSODD-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.20
Rot. Bonds3

About 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102680755) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102680755
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(Cc1ccccc1)N1CCCC2CNCC21
InChIInChI=1S/C14H20N2O2S/c17-19(18,11-12-5-2-1-3-6-12)16-8-4-7-13-9-15-10-14(13)16/h1-3,5-6,13-15H,4,7-11H2
InChIKeyUUIKTFFYINSODD-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678072
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine
CID 65319374
1-benzylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598103
2-cyclopropyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871849
1-benzylsulfonylazepan-2-amine
CID 64560148
1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131652548
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine
CID 59852632
(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 130975158

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102680755) is 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is O=S(=O)(Cc1ccccc1)N1CCCC2CNCC21.
What is the InChIKey of 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is UUIKTFFYINSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-19(18,11-12-5-2-1-3-6-12)16-8-4-7-13-9-15-10-14(13)16/h1-3,5-6,13-15H,4,7-11H2.
What are the key properties of 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 280.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102680755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).