tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate

C16H28F3N3O5 — CID 86711151

IUPACtert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H28F3N3O5/c1-15(2,3)27-14(25)22-5-4-21(6-8-26-9-7-23)12(11-22)10-20-13(24)16(17,18)19/h12,23H,4-11H2,1-3H3,(H,20,24)
InChIKeyXIILFRJKDPDOTF-UHFFFAOYSA-N
MW399.41 g/mol
LogP0.60
Rot. Bonds7

About tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate (PubChem CID 86711151) has the molecular formula C16H28F3N3O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate
PubChem CID86711151
Molecular FormulaC16H28F3N3O5
Molecular Weight399.41 g/mol
Exact Mass399.20
IUPAC Nametert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H28F3N3O5/c1-15(2,3)27-14(25)22-5-4-21(6-8-26-9-7-23)12(11-22)10-20-13(24)16(17,18)19/h12,23H,4-11H2,1-3H3,(H,20,24)
InChIKeyXIILFRJKDPDOTF-UHFFFAOYSA-N
XLogP0.60
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate (CID 86711151) is tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate?
The InChIKey is XIILFRJKDPDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O5/c1-15(2,3)27-14(25)22-5-4-21(6-8-26-9-7-23)12(11-22)10-20-13(24)16(17,18)19/h12,23H,4-11H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86711151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).