tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C13H22F3N3O3 — CID 86641911

IUPACtert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O3/c1-11(2,3)22-10(21)19-6-4-12(8-17,5-7-19)18-9(20)13(14,15)16/h4-8,17H2,1-3H3,(H,18,20)
InChIKeyKRODGJMXUQMIBJ-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.39
Rot. Bonds2

About tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 86641911) has the molecular formula C13H22F3N3O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID86641911
Molecular FormulaC13H22F3N3O3
Molecular Weight325.33 g/mol
Exact Mass325.16
IUPAC Nametert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O3/c1-11(2,3)22-10(21)19-6-4-12(8-17,5-7-19)18-9(20)13(14,15)16/h4-8,17H2,1-3H3,(H,18,20)
InChIKeyKRODGJMXUQMIBJ-UHFFFAOYSA-N
XLogP1.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 86641911) is tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is KRODGJMXUQMIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O3/c1-11(2,3)22-10(21)19-6-4-12(8-17,5-7-19)18-9(20)13(14,15)16/h4-8,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86641911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).