tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate

C17H25NO4S — CID 154721638

IUPACtert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(19)18-10-8-13(9-11-18)14-6-5-7-15(12-14)23(4,20)21/h5-7,12-13H,8-11H2,1-4H3
InChIKeyGXNOUVWQPMXHNT-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate

tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate (PubChem CID 154721638) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
PubChem CID154721638
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nametert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(19)18-10-8-13(9-11-18)14-6-5-7-15(12-14)23(4,20)21/h5-7,12-13H,8-11H2,1-4H3
InChIKeyGXNOUVWQPMXHNT-UHFFFAOYSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
CID 67000291
tert-butyl 4-[3-(dimethylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 140761652
tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
CID 22048588
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate (CID 154721638) is tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate?
The InChIKey is GXNOUVWQPMXHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)22-16(19)18-10-8-13(9-11-18)14-6-5-7-15(12-14)23(4,20)21/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 154721638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).