tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate

C16H22F5NO3S — CID 140766642

IUPACtert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F5NO3S/c1-15(2,3)25-14(23)22-10-8-16(24,9-11-22)12-4-6-13(7-5-12)26(17,18,19,20)21/h4-7,24H,8-11H2,1-3H3
InChIKeyDVKPRAHJWKWEBJ-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.56
Rot. Bonds2

About tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate (PubChem CID 140766642) has the molecular formula C16H22F5NO3S and a molecular weight of 403.41 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
PubChem CID140766642
Molecular FormulaC16H22F5NO3S
Molecular Weight403.41 g/mol
Exact Mass403.12
IUPAC Nametert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F5NO3S/c1-15(2,3)25-14(23)22-10-8-16(24,9-11-22)12-4-6-13(7-5-12)26(17,18,19,20)21/h4-7,24H,8-11H2,1-3H3
InChIKeyDVKPRAHJWKWEBJ-UHFFFAOYSA-N
XLogP5.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(4-amino-3-sulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123713259
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-3-methoxyphenyl]-4-hydroxypiperidine-1-carboxylate
CID 118294788
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 11279469
tert-butyl 3-(3,5-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67403681
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate (CID 140766642) is tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate?
The InChIKey is DVKPRAHJWKWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F5NO3S/c1-15(2,3)25-14(23)22-10-8-16(24,9-11-22)12-4-6-13(7-5-12)26(17,18,19,20)21/h4-7,24H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 5.56, 2 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-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140766642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).