tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C18H26F3N3O3 — CID 58873453

IUPACtert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc(C(F)(F)F)ccc2CN)CC1
InChIInChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(25)24-8-6-12(7-9-24)11-26-15-13(10-22)4-5-14(23-15)18(19,20)21/h4-5,12H,6-11,22H2,1-3H3
InChIKeyIZDJNUIPOPDWBC-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 58873453) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID58873453
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Nametert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc(C(F)(F)F)ccc2CN)CC1
InChIInChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(25)24-8-6-12(7-9-24)11-26-15-13(10-22)4-5-14(23-15)18(19,20)21/h4-5,12H,6-11,22H2,1-3H3
InChIKeyIZDJNUIPOPDWBC-UHFFFAOYSA-N
XLogP3.59
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 58873453) is tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2nc(C(F)(F)F)ccc2CN)CC1.
What is the InChIKey of tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is IZDJNUIPOPDWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(25)24-8-6-12(7-9-24)11-26-15-13(10-22)4-5-14(23-15)18(19,20)21/h4-5,12H,6-11,22H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58873453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).