tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate

C13H22F3NO3 — CID 102537943

IUPACtert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-11(2,3)20-10(18)17-8-6-5-7-9(17)12(4,19)13(14,15)16/h9,19H,5-8H2,1-4H3
InChIKeyCDHDDGTVBMKOQH-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate

tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate (PubChem CID 102537943) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
PubChem CID102537943
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nametert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-11(2,3)20-10(18)17-8-6-5-7-9(17)12(4,19)13(14,15)16/h9,19H,5-8H2,1-4H3
InChIKeyCDHDDGTVBMKOQH-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate (CID 102537943) is tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(C)(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate?
The InChIKey is CDHDDGTVBMKOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-11(2,3)20-10(18)17-8-6-5-7-9(17)12(4,19)13(14,15)16/h9,19H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate?
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 102537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).