tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine

C17H27NO4S — CID 158772157

IUPACtert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)C2CCCNC2)cc1
InChIInChI=1S/C12H17NO2S.C5H10O2/c1-10-4-6-11(7-5-10)16(14,15)12-3-2-8-13-9-12;1-5(2,3)7-4-6/h4-7,12-13H,2-3,8-9H2,1H3;4H,1-3H3
InChIKeyIPZTWFYZIZAUDJ-UHFFFAOYSA-N
MW341.47 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine

tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine (PubChem CID 158772157) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Nametert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine
PubChem CID158772157
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Nametert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)C2CCCNC2)cc1
InChIInChI=1S/C12H17NO2S.C5H10O2/c1-10-4-6-11(7-5-10)16(14,15)12-3-2-8-13-9-12;1-5(2,3)7-4-6/h4-7,12-13H,2-3,8-9H2,1H3;4H,1-3H3
InChIKeyIPZTWFYZIZAUDJ-UHFFFAOYSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methylbenzenesulfonyl)piperidine hydrochloride
CID 2761094
tert-butyl N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 11326090
Tert-butyl (1-tosylpropyl)carbamate
CID 11461150
Tert-butyl (2-methyl-1-tosylpropyl)carbamate
CID 11716863
4-(4-Methylbenzenesulfonyl)piperidine
CID 2761095
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
4-Fluoro-4-[2-[3-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidine
CID 174520335
4-Fluoro-4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidine
CID 174520336
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(piperidin-4-ylmethyl)prop-2-ene-1-sulfonamide;tert-butyl formate
CID 174546268
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-(2-piperidin-4-ylethyl)prop-2-ene-1-sulfonamide;tert-butyl formate
CID 174546371
tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate
CID 11696360
tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate
CID 12964982

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine (CID 158772157) is tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine is CC(C)(C)OC=O.Cc1ccc(S(=O)(=O)C2CCCNC2)cc1.
What is the InChIKey of tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is IPZTWFYZIZAUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.C5H10O2/c1-10-4-6-11(7-5-10)16(14,15)12-3-2-8-13-9-12;1-5(2,3)7-4-6/h4-7,12-13H,2-3,8-9H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine?
tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 341.47 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 158772157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).