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

C20H31NO2S — CID 143388255

IUPACtert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
SMILESCSc1ccc(CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31NO2S/c1-20(2,3)23-19(22)21-14-12-17(13-15-21)7-5-6-16-8-10-18(24-4)11-9-16/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyYZUWGUDKDZECCF-UHFFFAOYSA-N
MW349.54 g/mol
LogP5.38
Rot. Bonds5

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

tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate (PubChem CID 143388255) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
PubChem CID143388255
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Nametert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
SMILESCSc1ccc(CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31NO2S/c1-20(2,3)23-19(22)21-14-12-17(13-15-21)7-5-6-16-8-10-18(24-4)11-9-16/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyYZUWGUDKDZECCF-UHFFFAOYSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 4-[2-[4-[2-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylsulfonyl]phenyl]ethylsulfanyl]ethyl]phenyl]sulfonylethyl]piperidine-1-carboxylate
CID 141091777
tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
CID 143704360
tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
CID 59234060
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate (CID 143388255) is tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate is CSc1ccc(CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate?
The InChIKey is YZUWGUDKDZECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-20(2,3)23-19(22)21-14-12-17(13-15-21)7-5-6-16-8-10-18(24-4)11-9-16/h8-11,17H,5-7,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate has a molecular weight of 349.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 143388255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).