tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate

C17H23F3N2O3 — CID 164734726

IUPACtert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(24)21-8-4-5-12(9-21)13-6-7-14(23)22(10-13)11-17(18,19)20/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyOFEKGLUPTNJQGM-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 164734726) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID164734726
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(24)21-8-4-5-12(9-21)13-6-7-14(23)22(10-13)11-17(18,19)20/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyOFEKGLUPTNJQGM-UHFFFAOYSA-N
XLogP3.53
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate (CID 164734726) is tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(=O)n(CC(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is OFEKGLUPTNJQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(24)21-8-4-5-12(9-21)13-6-7-14(23)22(10-13)11-17(18,19)20/h6-7,10,12H,4-5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 164734726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).