tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate

C16H20F3N3O3 — CID 59252334

IUPACtert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(=N/O)c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O3/c1-16(2,3)25-15(23)22-6-4-21(5-7-22)14(20-24)11-8-10(17)9-12(18)13(11)19/h8-9,24H,4-7H2,1-3H3/b20-14+
InChIKeyNEDPXCCCYNYACB-XSFVSMFZSA-N
MW359.35 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate (PubChem CID 59252334) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate
PubChem CID59252334
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(=N/O)c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O3/c1-16(2,3)25-15(23)22-6-4-21(5-7-22)14(20-24)11-8-10(17)9-12(18)13(11)19/h8-9,24H,4-7H2,1-3H3/b20-14+
InChIKeyNEDPXCCCYNYACB-XSFVSMFZSA-N
XLogP2.79
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate (CID 59252334) is tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(=N/O)c2cc(F)cc(F)c2F)CC1.
What is the InChIKey of tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate?
The InChIKey is NEDPXCCCYNYACB-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-16(2,3)25-15(23)22-6-4-21(5-7-22)14(20-24)11-8-10(17)9-12(18)13(11)19/h8-9,24H,4-7H2,1-3H3/b20-14+.
What are the key properties of tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59252334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).