(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C17H24N2O3S — CID 97421577

IUPAC(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=S(=O)(C1CC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C17H24N2O3S/c20-23(21,16-6-7-16)19-10-14-4-3-8-17(14,12-19)13-22-11-15-5-1-2-9-18-15/h1-2,5,9,14,16H,3-4,6-8,10-13H2/t14-,17+/m1/s1
InChIKeyFGJNVBOBQGAGIQ-PBHICJAKSA-N
MW336.46 g/mol
LogP2.19
Rot. Bonds6

About (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 97421577) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID97421577
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=S(=O)(C1CC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C17H24N2O3S/c20-23(21,16-6-7-16)19-10-14-4-3-8-17(14,12-19)13-22-11-15-5-1-2-9-18-15/h1-2,5,9,14,16H,3-4,6-8,10-13H2/t14-,17+/m1/s1
InChIKeyFGJNVBOBQGAGIQ-PBHICJAKSA-N
XLogP2.19
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 97421577) is (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is O=S(=O)(C1CC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is FGJNVBOBQGAGIQ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-23(21,16-6-7-16)19-10-14-4-3-8-17(14,12-19)13-22-11-15-5-1-2-9-18-15/h1-2,5,9,14,16H,3-4,6-8,10-13H2/t14-,17+/m1/s1.
What are the key properties of (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 336.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 97421577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).