(3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C15H22N2O3S — CID 110131205

IUPAC(3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCCS(=O)(=O)N1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1
InChIInChI=1S/C15H22N2O3S/c1-2-8-21(18,19)17-10-12-5-6-15(14(12)11-17)20-13-4-3-7-16-9-13/h3-4,7,9,12,14-15H,2,5-6,8,10-11H2,1H3/t12-,14+,15-/m1/s1
InChIKeyFITPVZIQKYKSDS-VHDGCEQUSA-N
MW310.42 g/mol
LogP1.91
Rot. Bonds5

About (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 110131205) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID110131205
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCCS(=O)(=O)N1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1
InChIInChI=1S/C15H22N2O3S/c1-2-8-21(18,19)17-10-12-5-6-15(14(12)11-17)20-13-4-3-7-16-9-13/h3-4,7,9,12,14-15H,2,5-6,8,10-11H2,1H3/t12-,14+,15-/m1/s1
InChIKeyFITPVZIQKYKSDS-VHDGCEQUSA-N
XLogP1.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 133139934
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 110131341
[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 110142072
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 110142297
3-[(3S)-1-(2-methylsulfonylethylsulfonyl)pyrrolidin-3-yl]oxypyridine
CID 129325414
2-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-piperidin-1-ylethanone
CID 110131181
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142116
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110131221
2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134073311
[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 171915856
2-(1-propylsulfonylpiperidin-4-yl)oxypyrazine
CID 90559116

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 110131205) is (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CCCS(=O)(=O)N1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1.
What is the InChIKey of (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is FITPVZIQKYKSDS-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-8-21(18,19)17-10-12-5-6-15(14(12)11-17)20-13-4-3-7-16-9-13/h3-4,7,9,12,14-15H,2,5-6,8,10-11H2,1H3/t12-,14+,15-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 310.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-propylsulfonyl-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 110131205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).