tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate

C22H26FNO3S — CID 68683892

IUPACtert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccccc2)CC1
InChIInChI=1S/C22H26FNO3S/c1-21(2,3)27-20(25)24-13-11-22(26,12-14-24)18-15-16(23)9-10-19(18)28-17-7-5-4-6-8-17/h4-10,15,26H,11-14H2,1-3H3
InChIKeyIXYZVYCVVAUCGU-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 68683892) has the molecular formula C22H26FNO3S and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID68683892
Molecular FormulaC22H26FNO3S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Nametert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccccc2)CC1
InChIInChI=1S/C22H26FNO3S/c1-21(2,3)27-20(25)24-13-11-22(26,12-14-24)18-15-16(23)9-10-19(18)28-17-7-5-4-6-8-17/h4-10,15,26H,11-14H2,1-3H3
InChIKeyIXYZVYCVVAUCGU-UHFFFAOYSA-N
XLogP5.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate (CID 68683892) is tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is IXYZVYCVVAUCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3S/c1-21(2,3)27-20(25)24-13-11-22(26,12-14-24)18-15-16(23)9-10-19(18)28-17-7-5-4-6-8-17/h4-10,15,26H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68683892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).