tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

C16H27F3N2O3 — CID 162434162

IUPACtert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)(C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O3/c1-14(2,3)24-13(23)20-10-6-15(7-11-20,16(17,18)19)21-8-4-12(22)5-9-21/h12,22H,4-11H2,1-3H3
InChIKeyFQSFEYBKFKDYLN-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 162434162) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID162434162
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Nametert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)(C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O3/c1-14(2,3)24-13(23)20-10-6-15(7-11-20,16(17,18)19)21-8-4-12(22)5-9-21/h12,22H,4-11H2,1-3H3
InChIKeyFQSFEYBKFKDYLN-UHFFFAOYSA-N
XLogP2.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (CID 162434162) is tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(O)CC2)(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is FQSFEYBKFKDYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-14(2,3)24-13(23)20-10-6-15(7-11-20,16(17,18)19)21-8-4-12(22)5-9-21/h12,22H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 162434162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).