tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

C17H23F3N2O4 — CID 67955066

IUPACtert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CO)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N2O4/c1-16(2,3)26-15(24)22-6-4-12(5-7-22)25-14-9-11(10-23)8-13(21-14)17(18,19)20/h8-9,12,23H,4-7,10H2,1-3H3
InChIKeyALKNFLZDUULHGH-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 67955066) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID67955066
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Nametert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CO)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N2O4/c1-16(2,3)26-15(24)22-6-4-12(5-7-22)25-14-9-11(10-23)8-13(21-14)17(18,19)20/h8-9,12,23H,4-7,10H2,1-3H3
InChIKeyALKNFLZDUULHGH-UHFFFAOYSA-N
XLogP3.37
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 67955066) is tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(CO)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is ALKNFLZDUULHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-16(2,3)26-15(24)22-6-4-12(5-7-22)25-14-9-11(10-23)8-13(21-14)17(18,19)20/h8-9,12,23H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 67955066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).