tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate

C22H34FNO3S — CID 59234118

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
SMILESCOC(CCCc1ccc(SC)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FNO3S/c1-22(2,3)27-21(25)24-13-11-17(12-14-24)19(26-4)8-6-7-16-9-10-20(28-5)18(23)15-16/h9-10,15,17,19H,6-8,11-14H2,1-5H3
InChIKeyPSKWXJLVMFSTIE-UHFFFAOYSA-N
MW411.58 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate (PubChem CID 59234118) has the molecular formula C22H34FNO3S and a molecular weight of 411.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
PubChem CID59234118
Molecular FormulaC22H34FNO3S
Molecular Weight411.58 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
SMILESCOC(CCCc1ccc(SC)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FNO3S/c1-22(2,3)27-21(25)24-13-11-17(12-14-24)19(26-4)8-6-7-16-9-10-20(28-5)18(23)15-16/h9-10,15,17,19H,6-8,11-14H2,1-5H3
InChIKeyPSKWXJLVMFSTIE-UHFFFAOYSA-N
XLogP5.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]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 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate (CID 59234118) is tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate is COC(CCCc1ccc(SC)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The InChIKey is PSKWXJLVMFSTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO3S/c1-22(2,3)27-21(25)24-13-11-17(12-14-24)19(26-4)8-6-7-16-9-10-20(28-5)18(23)15-16/h9-10,15,17,19H,6-8,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate has a molecular weight of 411.58 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).