methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid

C21H28F3N3O8S — CID 155857212

About methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 155857212) has the molecular formula C21H28F3N3O8S and a molecular weight of 539.53 g/mol. Its IUPAC name is methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 155857212
• Molecular Formula: C21H28F3N3O8S
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.15
• IUPAC Name: methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)CN1CC2(CCN(CC(=O)OC)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3O6S.C2HF3O2/c1-20-17(23)11-22-13-19(7-9-21(10-8-19)12-18(24)27-2)14-28-15-5-3-4-6-16(15)29(22,25)26;3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3,(H,20,23);(H,6,7)
• InChIKey: GLLAWKAHTBXQFR-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid (CID 155857212) is methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid is CNC(=O)CN1CC2(CCN(CC(=O)OC)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is GLLAWKAHTBXQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S.C2HF3O2/c1-20-17(23)11-22-13-19(7-9-21(10-8-19)12-18(24)27-2)14-28-15-5-3-4-6-16(15)29(22,25)26;3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3,(H,20,23);(H,6,7).

What are the key properties of methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid?

methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 539.53 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).