tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate

C17H22BrFN2O3 — CID 118865546

IUPACtert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(=N\O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(22)21-8-6-11(7-9-21)15(20-23)13-10-12(18)4-5-14(13)19/h4-5,10-11,23H,6-9H2,1-3H3/b20-15+
InChIKeyAYPILVZGRIANTQ-HMMYKYKNSA-N
MW401.28 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate (PubChem CID 118865546) has the molecular formula C17H22BrFN2O3 and a molecular weight of 401.28 g/mol. Its IUPAC name is tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
PubChem CID118865546
Molecular FormulaC17H22BrFN2O3
Molecular Weight401.28 g/mol
Exact Mass400.08
IUPAC Nametert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(=N\O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(22)21-8-6-11(7-9-21)15(20-23)13-10-12(18)4-5-14(13)19/h4-5,10-11,23H,6-9H2,1-3H3/b20-15+
InChIKeyAYPILVZGRIANTQ-HMMYKYKNSA-N
XLogP4.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate (CID 118865546) is tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C(=N\O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
The InChIKey is AYPILVZGRIANTQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(22)21-8-6-11(7-9-21)15(20-23)13-10-12(18)4-5-14(13)19/h4-5,10-11,23H,6-9H2,1-3H3/b20-15+.
What are the key properties of tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 4.41, 2 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-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118865546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).