tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

C20H27F3N2O5 — CID 154073961

IUPACtert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C3(O)COC3)cc(CC(F)(F)F)n2)CC1
InChIInChI=1S/C20H27F3N2O5/c1-18(2,3)30-17(26)25-6-4-15(5-7-25)29-16-9-13(19(27)11-28-12-19)8-14(24-16)10-20(21,22)23/h8-9,15,27H,4-7,10-12H2,1-3H3
InChIKeyZGXBKDXNLAFWIP-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 154073961) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID154073961
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Nametert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C3(O)COC3)cc(CC(F)(F)F)n2)CC1
InChIInChI=1S/C20H27F3N2O5/c1-18(2,3)30-17(26)25-6-4-15(5-7-25)29-16-9-13(19(27)11-28-12-19)8-14(24-16)10-20(21,22)23/h8-9,15,27H,4-7,10-12H2,1-3H3
InChIKeyZGXBKDXNLAFWIP-UHFFFAOYSA-N
XLogP3.18
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

US11802111, Example 465
CID 164710100
Tert-butyl 4-[3-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 58873328
Tert-butyl 4-[[3-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 58873453
Tert-butyl 4-[4-methyl-6-(trifluoromethyl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 67954392
tert-Butyl 4-{[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy}piperidine-1-carboxylate
CID 67955066
4-[[4-(Methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 67959484
(1-Fluoro-2-methylpropan-2-yl) 4-[[6-(1-hydroxyethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68712810
Tert-butyl 4-methyl-4-[(6-methylpyridin-2-yl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 68968876
tert-butyl 4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 68970953
Tert-butyl 4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 68970957
N-(tert-Butoxycarbonyl)-2-[4-(hydroxymethyl)-2-methoxy-6-(trifluoromethyl)pyridin-3-yl]ethanamine
CID 69221542
4-[[4-(Hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 69672891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 154073961) is tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C3(O)COC3)cc(CC(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is ZGXBKDXNLAFWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O5/c1-18(2,3)30-17(26)25-6-4-15(5-7-25)29-16-9-13(19(27)11-28-12-19)8-14(24-16)10-20(21,22)23/h8-9,15,27H,4-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(2,2,2-trifluoroethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 154073961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).