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

C19H25F3N2O5 — CID 86706874

IUPACtert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C3(O)COC3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H25F3N2O5/c1-17(2,3)29-16(25)24-6-4-13(5-7-24)28-15-9-12(18(26)10-27-11-18)8-14(23-15)19(20,21)22/h8-9,13,26H,4-7,10-11H2,1-3H3
InChIKeyFWGXHLHQWHBPCL-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.10
Rot. Bonds3

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

tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 86706874) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID86706874
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Nametert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C3(O)COC3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H25F3N2O5/c1-17(2,3)29-16(25)24-6-4-13(5-7-24)28-15-9-12(18(26)10-27-11-18)8-14(23-15)19(20,21)22/h8-9,13,26H,4-7,10-11H2,1-3H3
InChIKeyFWGXHLHQWHBPCL-UHFFFAOYSA-N
XLogP3.10
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 86706874) is tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C3(O)COC3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is FWGXHLHQWHBPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-17(2,3)29-16(25)24-6-4-13(5-7-24)28-15-9-12(18(26)10-27-11-18)8-14(23-15)19(20,21)22/h8-9,13,26H,4-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-hydroxyoxetan-3-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 3.10, 3 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-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 86706874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).