tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate

C18H23F3N2O3 — CID 86636699

IUPACtert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(24)23-9-7-15(8-10-23)22-25-12-13-5-4-6-14(11-13)18(19,20)21/h4-6,11H,7-10,12H2,1-3H3
InChIKeyQNYSNPRSZLLPPZ-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate

tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate (PubChem CID 86636699) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate
PubChem CID86636699
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(24)23-9-7-15(8-10-23)22-25-12-13-5-4-6-14(11-13)18(19,20)21/h4-6,11H,7-10,12H2,1-3H3
InChIKeyQNYSNPRSZLLPPZ-UHFFFAOYSA-N
XLogP4.61
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate (CID 86636699) is tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate?
The InChIKey is QNYSNPRSZLLPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(24)23-9-7-15(8-10-23)22-25-12-13-5-4-6-14(11-13)18(19,20)21/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate?
tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidine-1-carboxylate is sourced from PubChem (CID 86636699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).