tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate

C17H24F3NO3 — CID 70965747

IUPACtert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C17H24F3NO3/c1-15(2,3)24-14(22)21-10-8-16(23,9-11-21)12-4-6-13(7-5-12)17(18,19)20/h4,6-7,12,23H,5,8-11H2,1-3H3
InChIKeyCUIMRKXIMTXOLF-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate (PubChem CID 70965747) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate
PubChem CID70965747
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Nametert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C17H24F3NO3/c1-15(2,3)24-14(22)21-10-8-16(23,9-11-21)12-4-6-13(7-5-12)17(18,19)20/h4,6-7,12,23H,5,8-11H2,1-3H3
InChIKeyCUIMRKXIMTXOLF-UHFFFAOYSA-N
XLogP3.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate (CID 70965747) is tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C2C=CC(C(F)(F)F)=CC2)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate?
The InChIKey is CUIMRKXIMTXOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO3/c1-15(2,3)24-14(22)21-10-8-16(23,9-11-21)12-4-6-13(7-5-12)17(18,19)20/h4,6-7,12,23H,5,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70965747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).