tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

C18H22F3NO3 — CID 135065547

IUPACtert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-10-4-5-13(15(22)23)11-12-6-8-14(9-7-12)18(19,20)21/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyWQTJXBZVLLRURO-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 135065547) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID135065547
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nametert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-10-4-5-13(15(22)23)11-12-6-8-14(9-7-12)18(19,20)21/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyWQTJXBZVLLRURO-UHFFFAOYSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Pentan-3-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 49860499
Methyl 1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxylate
CID 756685
Ethyl 4-[(4-methylphenyl)acetyl]piperazine-1-carboxylate
CID 894934
Tert-butyl 4-(1-(2-(2,6-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53321124
Tert-butyl 4-(1-(2-(2,5-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53322450
Tert-butyl 4-(1-(2-(2,3-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53323811
tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44607713
1-Methyl-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2,6-dione
CID 14531170
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
3-[6-[4-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145970283
Tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
Ethyl 2-oxo-3-phenylpiperidine-1-carboxylate
CID 12488709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 135065547) is tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is WQTJXBZVLLRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-10-4-5-13(15(22)23)11-12-6-8-14(9-7-12)18(19,20)21/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135065547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).