tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C18H24F3NO2 — CID 172506899

IUPACtert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3NO2/c1-12-9-10-22(16(23)24-17(2,3)4)15(11-12)13-5-7-14(8-6-13)18(19,20)21/h5-8,12,15H,9-11H2,1-4H3/t12-,15?/m0/s1
InChIKeyWDGWQTSXGFYVGB-SFVWDYPZSA-N
MW343.39 g/mol
LogP5.41
Rot. Bonds1

About tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 172506899) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID172506899
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Nametert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3NO2/c1-12-9-10-22(16(23)24-17(2,3)4)15(11-12)13-5-7-14(8-6-13)18(19,20)21/h5-8,12,15H,9-11H2,1-4H3/t12-,15?/m0/s1
InChIKeyWDGWQTSXGFYVGB-SFVWDYPZSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
CID 138627634
tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate
CID 138627641
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 172506899) is tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is WDGWQTSXGFYVGB-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-12-9-10-22(16(23)24-17(2,3)4)15(11-12)13-5-7-14(8-6-13)18(19,20)21/h5-8,12,15H,9-11H2,1-4H3/t12-,15?/m0/s1.
What are the key properties of tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 172506899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).