1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate

C18H31F3N2O6 — CID 166463606

About 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate

1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 166463606) has the molecular formula C18H31F3N2O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 166463606
• Molecular Formula: C18H31F3N2O6
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.21
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: CN(C)CC[N+]1(CC(=O)OC(C)(C)C)CCC(C(=O)O)CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C16H30N2O4.C2HF3O2/c1-16(2,3)22-14(19)12-18(11-8-17(4)5)9-6-13(7-10-18)15(20)21;3-2(4,5)1(6)7/h13H,6-12H2,1-5H3;(H,6,7)
• InChIKey: FRIDDPDXDBWVRE-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate (CID 166463606) is 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate is CN(C)CC[N+]1(CC(=O)OC(C)(C)C)CCC(C(=O)O)CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is FRIDDPDXDBWVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4.C2HF3O2/c1-16(2,3)22-14(19)12-18(11-8-17(4)5)9-6-13(7-10-18)15(20)21;3-2(4,5)1(6)7/h13H,6-12H2,1-5H3;(H,6,7).

What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 428.45 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 166463606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).