tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate

C11H16F3NO3 — CID 162422265

IUPACtert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-5-7(11(12,13)14)4-8(16)6-15/h7H,4-6H2,1-3H3
InChIKeyICLGWQBTFHOQTG-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.37
Rot. Bonds

About tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 162422265) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID162422265
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-5-7(11(12,13)14)4-8(16)6-15/h7H,4-6H2,1-3H3
InChIKeyICLGWQBTFHOQTG-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-oxo-5-(trifluoromethyl)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 (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate
CID 105495801
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 131111060
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate
CID 169312128
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate (CID 162422265) is tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)CC(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is ICLGWQBTFHOQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-5-7(11(12,13)14)4-8(16)6-15/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 162422265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).