tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate

C17H21F4NO3 — CID 95566722

IUPACtert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(F)(F)F)c2)[C@H](O)C1
InChIInChI=1S/C17H21F4NO3/c1-16(2,3)25-15(24)22-7-6-11(14(23)9-22)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11,14,23H,6-7,9H2,1-3H3/t11-,14+/m0/s1
InChIKeyBNQFABUTGTXSRW-SMDDNHRTSA-N
MW363.35 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 95566722) has the molecular formula C17H21F4NO3 and a molecular weight of 363.35 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID95566722
Molecular FormulaC17H21F4NO3
Molecular Weight363.35 g/mol
Exact Mass363.15
IUPAC Nametert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(F)(F)F)c2)[C@H](O)C1
InChIInChI=1S/C17H21F4NO3/c1-16(2,3)25-15(24)22-7-6-11(14(23)9-22)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11,14,23H,6-7,9H2,1-3H3/t11-,14+/m0/s1
InChIKeyBNQFABUTGTXSRW-SMDDNHRTSA-N
XLogP3.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-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-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl 4-(furan-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 59674744
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
CID 91390539
tert-butyl 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate
CID 118662251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate (CID 95566722) is tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(F)(F)F)c2)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is BNQFABUTGTXSRW-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H21F4NO3/c1-16(2,3)25-15(24)22-7-6-11(14(23)9-22)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11,14,23H,6-7,9H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 95566722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).