ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

C16H20F3NO3 — CID 59003455

IUPACethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F3NO3/c1-2-23-14(21)20-8-6-15(22,7-9-20)11-12-4-3-5-13(10-12)16(17,18)19/h3-5,10,22H,2,6-9,11H2,1H3
InChIKeyIHENQPCJCGYFQU-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.23
Rot. Bonds3

About ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 59003455) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID59003455
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nameethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F3NO3/c1-2-23-14(21)20-8-6-15(22,7-9-20)11-12-4-3-5-13(10-12)16(17,18)19/h3-5,10,22H,2,6-9,11H2,1H3
InChIKeyIHENQPCJCGYFQU-UHFFFAOYSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-hydroxy-4-(2,4,5-trimethylphenyl)piperidine-1-carboxylate
CID 3243816
ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 72545804
1-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-ethanone
CID 645006
4-(4-Hydroxymethylphenyl)piperidine-1-carboxylic acid t-butyl ester
CID 22077056
Tert-Butyl 4-(3-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 58533474
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
tert-Butyl 4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 49760246
tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate
CID 134385736
tert-butyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11392581
Ethyl 4-hydroxy-4-phenylpiperidine-1-carboxylate
CID 85987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 59003455) is ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(O)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is IHENQPCJCGYFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-2-23-14(21)20-8-6-15(22,7-9-20)11-12-4-3-5-13(10-12)16(17,18)19/h3-5,10,22H,2,6-9,11H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59003455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).