(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C15H21FN2O4S — CID 97366394

IUPAC(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCCS(=O)(=O)N1C[C@@H](Oc2ncccc2F)[C@H]2OCCC[C@H]21
InChIInChI=1S/C15H21FN2O4S/c1-2-9-23(19,20)18-10-13(14-12(18)6-4-8-21-14)22-15-11(16)5-3-7-17-15/h3,5,7,12-14H,2,4,6,8-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyCLGNOOLECJCOAO-MCIONIFRSA-N
MW344.41 g/mol
LogP1.57
Rot. Bonds5

About (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366394) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366394
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCCS(=O)(=O)N1C[C@@H](Oc2ncccc2F)[C@H]2OCCC[C@H]21
InChIInChI=1S/C15H21FN2O4S/c1-2-9-23(19,20)18-10-13(14-12(18)6-4-8-21-14)22-15-11(16)5-3-7-17-15/h3,5,7,12-14H,2,4,6,8-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyCLGNOOLECJCOAO-MCIONIFRSA-N
XLogP1.57
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366394) is (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCCS(=O)(=O)N1C[C@@H](Oc2ncccc2F)[C@H]2OCCC[C@H]21.
What is the InChIKey of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is CLGNOOLECJCOAO-MCIONIFRSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-2-9-23(19,20)18-10-13(14-12(18)6-4-8-21-14)22-15-11(16)5-3-7-17-15/h3,5,7,12-14H,2,4,6,8-10H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 344.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-propylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).