benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate

C20H23NO3S — CID 18786306

IUPACbenzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H23NO3S/c1-25-18-10-6-5-9-17(18)20(23)11-13-21(14-12-20)19(22)24-15-16-7-3-2-4-8-16/h2-10,23H,11-15H2,1H3
InChIKeyYQSNGTDWYKXKQF-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.03
Rot. Bonds4

About benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate

benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate (PubChem CID 18786306) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
PubChem CID18786306
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namebenzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H23NO3S/c1-25-18-10-6-5-9-17(18)20(23)11-13-21(14-12-20)19(22)24-15-16-7-3-2-4-8-16/h2-10,23H,11-15H2,1H3
InChIKeyYQSNGTDWYKXKQF-UHFFFAOYSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 143194856
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate (CID 18786306) is benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate is CSc1ccccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate?
The InChIKey is YQSNGTDWYKXKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-25-18-10-6-5-9-17(18)20(23)11-13-21(14-12-20)19(22)24-15-16-7-3-2-4-8-16/h2-10,23H,11-15H2,1H3.
What are the key properties of benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate?
benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 18786306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).