tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate

C17H29F3N2O2 — CID 90389290

IUPACtert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C17H29F3N2O2/c1-16(2,3)24-15(23)22-9-6-13(7-10-22)11-21-8-4-5-14(12-21)17(18,19)20/h13-14H,4-12H2,1-3H3
InChIKeyGQUIACCSNXFSPT-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 90389290) has the molecular formula C17H29F3N2O2 and a molecular weight of 350.43 g/mol. Its IUPAC name is tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID90389290
Molecular FormulaC17H29F3N2O2
Molecular Weight350.43 g/mol
Exact Mass350.22
IUPAC Nametert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C17H29F3N2O2/c1-16(2,3)24-15(23)22-9-6-13(7-10-22)11-21-8-4-5-14(12-21)17(18,19)20/h13-14H,4-12H2,1-3H3
InChIKeyGQUIACCSNXFSPT-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 90389290) is tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GQUIACCSNXFSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N2O2/c1-16(2,3)24-15(23)22-9-6-13(7-10-22)11-21-8-4-5-14(12-21)17(18,19)20/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 350.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90389290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).