tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate

C18H30N2O5S — CID 157272887

IUPACtert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N2O3S.C5H10O2/c1-12-2-4-13(5-3-12)19(16,17)18-11-10-15-8-6-14-7-9-15;1-5(2,3)7-4-6/h2-5,14H,6-11H2,1H3;4H,1-3H3
InChIKeyAYTAXRLOZZMVSG-UHFFFAOYSA-N
MW386.51 g/mol
LogP1.56
Rot. Bonds6

About tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate

tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate (PubChem CID 157272887) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
PubChem CID157272887
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Nametert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N2O3S.C5H10O2/c1-12-2-4-13(5-3-12)19(16,17)18-11-10-15-8-6-14-7-9-15;1-5(2,3)7-4-6/h2-5,14H,6-11H2,1H3;4H,1-3H3
InChIKeyAYTAXRLOZZMVSG-UHFFFAOYSA-N
XLogP1.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 143429984
tert-butyl formate;1-[2-(sulfamoylamino)ethyl]piperazine
CID 158977664
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
tert-butyl formate;piperazine
CID 159581918
tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine
CID 174747140
[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
CID 87995700
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
(4-methylphenyl)sulfonyl piperazine-1-carboxylate
CID 174893703
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
The IUPAC name of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate (CID 157272887) is tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
The canonical SMILES for tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate is CC(C)(C)OC=O.Cc1ccc(S(=O)(=O)OCCN2CCNCC2)cc1.
What is the InChIKey of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
The InChIKey is AYTAXRLOZZMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.C5H10O2/c1-12-2-4-13(5-3-12)19(16,17)18-11-10-15-8-6-14-7-9-15;1-5(2,3)7-4-6/h2-5,14H,6-11H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate?
tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate has a molecular weight of 386.51 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 157272887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).