2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C23H31F3N2O6 — CID 155868291

About 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155868291) has the molecular formula C23H31F3N2O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155868291
• Molecular Formula: C23H31F3N2O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1ccc(O)cc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H30N2O4.C2HF3O2/c24-17-3-1-16(2-4-17)11-20(26)23-9-6-21(7-10-23)12-19(27-15-21)14-22-8-5-18(25)13-22;3-2(4,5)1(6)7/h1-4,18-19,24-25H,5-15H2;(H,6,7)
• InChIKey: SIFAUWQRQQSWDL-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155868291) is 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(O)cc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is SIFAUWQRQQSWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4.C2HF3O2/c24-17-3-1-16(2-4-17)11-20(26)23-9-6-21(7-10-23)12-19(27-15-21)14-22-8-5-18(25)13-22;3-2(4,5)1(6)7/h1-4,18-19,24-25H,5-15H2;(H,6,7).

What are the key properties of 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?

2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 488.50 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).