acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C28H46F6N4O8 — CID 160706088

About acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 160706088) has the molecular formula C28H46F6N4O8 and a molecular weight of 680.68 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
• PubChem CID: 160706088
• Molecular Formula: C28H46F6N4O8
• Molecular Weight: 680.68 g/mol
• Exact Mass: 680.32
• IUPAC Name: acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
• SMILES: CC(=O)OC(=O)C(F)(F)F.CC1(N)CCN(C(=O)OC(C)(C)C)CC1.CC1(NC(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C13H21F3N2O3.C11H22N2O2.C4H3F3O3/c1-11(2,3)21-10(20)18-7-5-12(4,6-8-18)17-9(19)13(14,15)16;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13;1-2(8)10-3(9)4(5,6)7/h5-8H2,1-4H3,(H,17,19);5-8,12H2,1-4H3;1H3
• InChIKey: RRGCATUFFXBLMW-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 157.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

The IUPAC name of acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 160706088) is acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

The canonical SMILES for acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(=O)OC(=O)C(F)(F)F.CC1(N)CCN(C(=O)OC(C)(C)C)CC1.CC1(NC(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

The InChIKey is RRGCATUFFXBLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3.C11H22N2O2.C4H3F3O3/c1-11(2,3)21-10(20)18-7-5-12(4,6-8-18)17-9(19)13(14,15)16;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13;1-2(8)10-3(9)4(5,6)7/h5-8H2,1-4H3,(H,17,19);5-8,12H2,1-4H3;1H3.

What are the key properties of acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 680.68 g/mol, XLogP of 4.83, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl 2,2,2-trifluoroacetate;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 160706088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).