tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C17H22F3NO3 — CID 45074239

IUPACtert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(C(F)(F)F)c2)C(O)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(23)21-8-7-13(14(22)10-21)11-5-4-6-12(9-11)17(18,19)20/h4-6,9,13-14,22H,7-8,10H2,1-3H3
InChIKeyMDKOHRRCHDLIDT-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 45074239) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID45074239
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(C(F)(F)F)c2)C(O)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(23)21-8-7-13(14(22)10-21)11-5-4-6-12(9-11)17(18,19)20/h4-6,9,13-14,22H,7-8,10H2,1-3H3
InChIKeyMDKOHRRCHDLIDT-UHFFFAOYSA-N
XLogP3.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Dimethylamino)-1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 12549088
4-(4-Hydroxymethylphenyl)piperidine-1-carboxylic acid t-butyl ester
CID 22077056
Tert-Butyl 4-(3-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 58533474
Methyl 2-benzyl-3-hydroxypiperidine-1-carboxylate
CID 44413822
4-Acetyl-2-[3-(trifluoromethyl)benzyl]morpholine
CID 50951362
tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 10018204
Tert-butyl 4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 19084679
(2S,3S)-1-t-Butyloxycarbonyl-3-hydroxy-2-phenylpiperidine
CID 10901890
tert-Butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11140388
Tert-butyl 3-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 54596035
tert-butyl (3R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 85470656
Rac-(2R,4R,5R)-tert-butyl 4-fluoro-5-hydroxy-2-(p-tolyl)piperidine-1-carboxylate
CID 132919078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 45074239) is tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(C(F)(F)F)c2)C(O)C1.
What is the InChIKey of tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is MDKOHRRCHDLIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(23)21-8-7-13(14(22)10-21)11-5-4-6-12(9-11)17(18,19)20/h4-6,9,13-14,22H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 45074239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).