4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine

C11H21N3O3S — CID 102681232

IUPAC4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine
SMILESO=S(=O)(N1CCOCC1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C11H21N3O3S/c15-18(16,13-4-6-17-7-5-13)14-8-10-2-1-3-12-11(10)9-14/h10-12H,1-9H2/t10-,11+/m0/s1
InChIKeyGQUUATJQKJIDJK-WDEREUQCSA-N
MW275.37 g/mol
LogP-0.75
Rot. Bonds2

About 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine

4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine (PubChem CID 102681232) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine
PubChem CID102681232
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine
SMILESO=S(=O)(N1CCOCC1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C11H21N3O3S/c15-18(16,13-4-6-17-7-5-13)14-8-10-2-1-3-12-11(10)9-14/h10-12H,1-9H2/t10-,11+/m0/s1
InChIKeyGQUUATJQKJIDJK-WDEREUQCSA-N
XLogP-0.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602957
6-cyclopropylsulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680980
(4aS,7aS)-6-(difluoromethylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681173
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-morpholin-4-ylbutan-1-one
CID 102682178
4-(azepan-1-ylsulfonyl)morpholine
CID 60708060
4-[(4-morpholin-4-ylsulfonyl-1,4-diazepan-1-yl)sulfonyl]morpholine
CID 1258870
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-4-yl)methanone
CID 102679573
N-pyrrolidin-2-ylmorpholine-4-sulfonamide
CID 117126254
(3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602956
(4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681096
1-morpholin-4-yl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 60978297
(4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide
CID 102681085

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine (CID 102681232) is 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine is O=S(=O)(N1CCOCC1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine?
The InChIKey is GQUUATJQKJIDJK-WDEREUQCSA-N. The full InChI is InChI=1S/C11H21N3O3S/c15-18(16,13-4-6-17-7-5-13)14-8-10-2-1-3-12-11(10)9-14/h10-12H,1-9H2/t10-,11+/m0/s1.
What are the key properties of 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine?
4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine has a molecular weight of 275.37 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine is sourced from PubChem (CID 102681232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).