(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C15H22N2O4S — CID 97461230

IUPAC(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@@H]21
InChIInChI=1S/C15H22N2O4S/c1-2-22(18,19)17-9-7-15-14(17)6-5-13(21-15)11-20-12-4-3-8-16-10-12/h3-4,8,10,13-15H,2,5-7,9,11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyNCQKZGGWGMRXBZ-ILXRZTDVSA-N
MW326.42 g/mol
LogP1.43
Rot. Bonds5

About (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461230) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461230
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@@H]21
InChIInChI=1S/C15H22N2O4S/c1-2-22(18,19)17-9-7-15-14(17)6-5-13(21-15)11-20-12-4-3-8-16-10-12/h3-4,8,10,13-15H,2,5-7,9,11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyNCQKZGGWGMRXBZ-ILXRZTDVSA-N
XLogP1.43
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,5S,7aS)-1-methylsulfonyl-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460641
(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387058
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461216
furan-2-yl-[(5R)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134689971
[(3aS,5S,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 97460623
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460613
3-[(5-methyloxolan-2-yl)methoxy]pyridine
CID 103141074
[(3aS,5R,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155853632
(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97362682
N-methyl-1-[5-(pyridin-3-yloxymethyl)oxolan-2-yl]methanamine
CID 62451204
(3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
CID 124547951
(3aS,5R,7aS)-1-(benzenesulfonyl)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461111

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461230) is (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCS(=O)(=O)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@@H]21.
What is the InChIKey of (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is NCQKZGGWGMRXBZ-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-2-22(18,19)17-9-7-15-14(17)6-5-13(21-15)11-20-12-4-3-8-16-10-12/h3-4,8,10,13-15H,2,5-7,9,11H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 326.42 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-1-ethylsulfonyl-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).