tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate

C21H24ClFN2O3 — CID 70991861

IUPACtert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H24ClFN2O3/c1-21(2,3)28-20(26)25-12-9-14(10-13-25)15-6-5-11-24-19(15)27-18-16(22)7-4-8-17(18)23/h4-8,11,14H,9-10,12-13H2,1-3H3
InChIKeyOVFKNOJTVVGMJQ-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 70991861) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID70991861
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Nametert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H24ClFN2O3/c1-21(2,3)28-20(26)25-12-9-14(10-13-25)15-6-5-11-24-19(15)27-18-16(22)7-4-8-17(18)23/h4-8,11,14H,9-10,12-13H2,1-3H3
InChIKeyOVFKNOJTVVGMJQ-UHFFFAOYSA-N
XLogP5.78
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate (CID 70991861) is tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2c(F)cccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is OVFKNOJTVVGMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-21(2,3)28-20(26)25-12-9-14(10-13-25)15-6-5-11-24-19(15)27-18-16(22)7-4-8-17(18)23/h4-8,11,14H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 70991861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).