1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 155830450

About 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid

1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830450) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155830450
• Molecular Formula: C21H29F3N2O5
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.20
• IUPAC Name: 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
• SMILES: COCC1CC2(CCN(C(=O)COc3ccccc3)CC2)CN1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N2O3.C2HF3O2/c1-20-15-19(12-16(20)13-23-2)8-10-21(11-9-19)18(22)14-24-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16H,8-15H2,1-2H3;(H,6,7)
• InChIKey: LRRNQPIXMDHCDV-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid (CID 155830450) is 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(C(=O)COc3ccccc3)CC2)CN1C.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?

The InChIKey is LRRNQPIXMDHCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-20-15-19(12-16(20)13-23-2)8-10-21(11-9-19)18(22)14-24-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16H,8-15H2,1-2H3;(H,6,7).

What are the key properties of 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?

1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).