1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C22H31F3N2O6S — CID 155868398

About 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 155868398) has the molecular formula C22H31F3N2O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 155868398
• Molecular Formula: C22H31F3N2O6S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1S(=O)(=O)N1CCC2(CC1)COC(CN1CCC(O)C1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N2O4S.C2HF3O2/c1-16-4-2-3-5-19(16)27(24,25)22-10-7-20(8-11-22)12-18(26-15-20)14-21-9-6-17(23)13-21;3-2(4,5)1(6)7/h2-5,17-18,23H,6-15H2,1H3;(H,6,7)
• InChIKey: RLRWYUIMQIGILW-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 155868398) is 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)N1CCC2(CC1)COC(CN1CCC(O)C1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The InChIKey is RLRWYUIMQIGILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S.C2HF3O2/c1-16-4-2-3-5-19(16)27(24,25)22-10-7-20(8-11-22)12-18(26-15-20)14-21-9-6-17(23)13-21;3-2(4,5)1(6)7/h2-5,17-18,23H,6-15H2,1H3;(H,6,7).

What are the key properties of 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 508.56 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).