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

C18H24F3NO3 — CID 58993633

IUPACtert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO3/c1-16(2,3)25-15(24)22-9-7-17(12-23,8-10-22)13-5-4-6-14(11-13)18(19,20)21/h4-6,11,23H,7-10,12H2,1-3H3
InChIKeyNZRBYIBAGNMBIN-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.97
Rot. Bonds2

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

tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 58993633) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID58993633
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO3/c1-16(2,3)25-15(24)22-9-7-17(12-23,8-10-22)13-5-4-6-14(11-13)18(19,20)21/h4-6,11,23H,7-10,12H2,1-3H3
InChIKeyNZRBYIBAGNMBIN-UHFFFAOYSA-N
XLogP3.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
{1-[(1-Methylcyclopropyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 23723853
[4-(2-Phenylethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methanol
CID 23723811
1-(tert-Butoxycarbonyl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic aci
CID 49760198
4-(4-Hydroxymethylphenyl)piperidine-1-carboxylic acid t-butyl ester
CID 22077056
Tert-Butyl 4-(3-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 58533474
1-(tert-Butoxycarbonyl)-4-[3-(trifluoromethyl)benzyl]piperidine-4-carboxylic aci
CID 45074197
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 3-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 54596035
tert-butyl (3R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 85470656
Tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 154715390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 58993633) is tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is NZRBYIBAGNMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-16(2,3)25-15(24)22-9-7-17(12-23,8-10-22)13-5-4-6-14(11-13)18(19,20)21/h4-6,11,23H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58993633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).