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

C14H20N2O4S — CID 133136608

IUPAC(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1C[C@@H](Oc2ccccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C14H20N2O4S/c1-2-21(17,18)16-10-12(14-11(16)6-5-9-19-14)20-13-7-3-4-8-15-13/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3/t11-,12+,14+/m0/s1
InChIKeyJPQMPMVCJUJUJM-OUCADQQQSA-N
MW312.39 g/mol
LogP1.04
Rot. Bonds4

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

(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 133136608) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID133136608
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1C[C@@H](Oc2ccccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C14H20N2O4S/c1-2-21(17,18)16-10-12(14-11(16)6-5-9-19-14)20-13-7-3-4-8-15-13/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3/t11-,12+,14+/m0/s1
InChIKeyJPQMPMVCJUJUJM-OUCADQQQSA-N
XLogP1.04
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3R,3aS,7aR)-1-methylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366377
(4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124784112
2-[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 97388350
(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366376
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 133140409
(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98777595
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 97366360
(3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366353
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 133137659
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylthiophen-2-yl)methanone
CID 133140938
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone
CID 97366372
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 133136608) is (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCS(=O)(=O)N1C[C@@H](Oc2ccccn2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is JPQMPMVCJUJUJM-OUCADQQQSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-21(17,18)16-10-12(14-11(16)6-5-9-19-14)20-13-7-3-4-8-15-13/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3/t11-,12+,14+/m0/s1.
What are the key properties of (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 312.39 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 133136608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).