1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone

C17H24N2O4S — CID 97421581

IUPAC1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C17H24N2O4S/c1-24(21,22)11-16(20)19-9-14-5-4-7-17(14,12-19)13-23-10-15-6-2-3-8-18-15/h2-3,6,8,14H,4-5,7,9-13H2,1H3/t14-,17+/m1/s1
InChIKeyKBKADNFJVXEEFJ-PBHICJAKSA-N
MW352.46 g/mol
LogP1.27
Rot. Bonds6

About 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone

1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone (PubChem CID 97421581) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
PubChem CID97421581
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C17H24N2O4S/c1-24(21,22)11-16(20)19-9-14-5-4-7-17(14,12-19)13-23-10-15-6-2-3-8-18-15/h2-3,6,8,14H,4-5,7,9-13H2,1H3/t14-,17+/m1/s1
InChIKeyKBKADNFJVXEEFJ-PBHICJAKSA-N
XLogP1.27
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone (CID 97421581) is 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone?
The InChIKey is KBKADNFJVXEEFJ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-24(21,22)11-16(20)19-9-14-5-4-7-17(14,12-19)13-23-10-15-6-2-3-8-18-15/h2-3,6,8,14H,4-5,7,9-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone?
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone has a molecular weight of 352.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97421581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).