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

C18H22F3NO3 — CID 135065754

IUPACtert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-9-5-7-13(15(22)23)10-12-6-4-8-14(11-12)18(19,20)21/h4,6,8,11,13H,5,7,9-10H2,1-3H3
InChIKeyMVSUKUOHZSERDS-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.42
Rot. Bonds2

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

tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 135065754) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID135065754
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nametert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-9-5-7-13(15(22)23)10-12-6-4-8-14(11-12)18(19,20)21/h4,6,8,11,13H,5,7,9-10H2,1-3H3
InChIKeyMVSUKUOHZSERDS-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[6-[3-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145976181
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 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
Ethyl 2-oxo-3-phenylpiperidine-1-carboxylate
CID 12488709
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 7016484
Tert-butyl 3-oxo-4-phenylpiperidine-1-carboxylate
CID 16227992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 135065754) is tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is MVSUKUOHZSERDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-9-5-7-13(15(22)23)10-12-6-4-8-14(11-12)18(19,20)21/h4,6,8,11,13H,5,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 2-oxo-3-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135065754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).