tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate

C16H22FN3O3 — CID 59598532

IUPACtert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(=N/O)c2ccccc2F)CC1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)14(18-22)12-6-4-5-7-13(12)17/h4-7,22H,8-11H2,1-3H3/b18-14+
InChIKeyLJZVNDOYUKJXJX-NBVRZTHBSA-N
MW323.37 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate (PubChem CID 59598532) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
PubChem CID59598532
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(=N/O)c2ccccc2F)CC1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)14(18-22)12-6-4-5-7-13(12)17/h4-7,22H,8-11H2,1-3H3/b18-14+
InChIKeyLJZVNDOYUKJXJX-NBVRZTHBSA-N
XLogP2.51
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate (CID 59598532) is tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(=N/O)c2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate?
The InChIKey is LJZVNDOYUKJXJX-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)14(18-22)12-6-4-5-7-13(12)17/h4-7,22H,8-11H2,1-3H3/b18-14+.
What are the key properties of tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.51, 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)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59598532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).