tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate

C18H27NO3S — CID 138627634

IUPACtert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(S(C)=O)cc2)C1
InChIInChI=1S/C18H27NO3S/c1-13-10-11-19(17(20)22-18(2,3)4)16(12-13)14-6-8-15(9-7-14)23(5)21/h6-9,13,16H,10-12H2,1-5H3/t13-,16+,23?/m1/s1
InChIKeyWEJGPUGKSPHJCE-PQDXNVRXSA-N
MW337.49 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate

tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate (PubChem CID 138627634) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
PubChem CID138627634
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(S(C)=O)cc2)C1
InChIInChI=1S/C18H27NO3S/c1-13-10-11-19(17(20)22-18(2,3)4)16(12-13)14-6-8-15(9-7-14)23(5)21/h6-9,13,16H,10-12H2,1-5H3/t13-,16+,23?/m1/s1
InChIKeyWEJGPUGKSPHJCE-PQDXNVRXSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate
CID 138627641
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl 2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidine-1-carboxylate
CID 58030183
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate (CID 138627634) is tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(S(C)=O)cc2)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate?
The InChIKey is WEJGPUGKSPHJCE-PQDXNVRXSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13-10-11-19(17(20)22-18(2,3)4)16(12-13)14-6-8-15(9-7-14)23(5)21/h6-9,13,16H,10-12H2,1-5H3/t13-,16+,23?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate?
tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 138627634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).