tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

C18H27NO5S — CID 10642851

IUPACtert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3
InChIKeyDARTVAOOTJKHQW-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 10642851) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID10642851
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Nametert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3
InChIKeyDARTVAOOTJKHQW-UHFFFAOYSA-N
XLogP3.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 720863
1-(tert-Butoxycarbonyl)-4-(p-toluenesulfonyloxy)piperidine
CID 15734713
ethyl 4-{[(4-methylphenyl)sulfonyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
CID 2815493
1,1-Dimethylethyl 4-cyano-4-((((4-methylphenyl)sulfonyl)oxy)methyl)-1-piperidinecarboxylate
CID 86677055
tert-Butyl 1-methyl-4-pentenyl((4-methylphenyl)sulfonyl)carbamate
CID 367947
Propan-2-YL 4-(4-methylbenzenesulfonyl)piperazine-1-carboxylate
CID 4605441
tert-Butyl (2S)-2-(((4-methylbenzene-1-sulfonyl)oxy)methyl)pyrrolidine-1-carboxylate
CID 11783214
(1-Acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 66569167
Tert-butyl 4-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]piperidine-1-carboxylate
CID 2810649
Tert-butyl 4-(tosyloxy)-5,6-dihydropyridine-1(2h)-carboxylate
CID 42643313
tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42643314
Tert-butyl 4-[(4-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 52783443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (CID 10642851) is tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is DARTVAOOTJKHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10642851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).