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

C20H23NO3S — CID 54223724

IUPACbenzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23NO3S/c1-25-18-9-7-17(8-10-18)20(23)11-13-21(14-12-20)19(22)24-15-16-5-3-2-4-6-16/h2-10,23H,11-15H2,1H3
InChIKeyQEKLEQASQCVRPC-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.03
Rot. Bonds4

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

benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate (PubChem CID 54223724) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
PubChem CID54223724
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namebenzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23NO3S/c1-25-18-9-7-17(8-10-18)20(23)11-13-21(14-12-20)19(22)24-15-16-5-3-2-4-6-16/h2-10,23H,11-15H2,1H3
InChIKeyQEKLEQASQCVRPC-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

Analyze benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)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

benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
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-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate (CID 54223724) is benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate is CSc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The InChIKey is QEKLEQASQCVRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-25-18-9-7-17(8-10-18)20(23)11-13-21(14-12-20)19(22)24-15-16-5-3-2-4-6-16/h2-10,23H,11-15H2,1H3.
What are the key properties of benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
benzyl 4-hydroxy-4-(4-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-(4-methylsulfanylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 54223724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).