tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate

C12H24N2O5S — CID 22989493

IUPACtert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-7-5-13(6-8-14)9-10-18-20(4,16)17/h5-10H2,1-4H3
InChIKeyXSBOTWUEDYMRKM-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.52
Rot. Bonds4

About tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate

tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate (PubChem CID 22989493) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
PubChem CID22989493
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Nametert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-7-5-13(6-8-14)9-10-18-20(4,16)17/h5-10H2,1-4H3
InChIKeyXSBOTWUEDYMRKM-UHFFFAOYSA-N
XLogP0.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(methylsulfonyl)piperazinecarboxylate
CID 773522
tert-Butyl 4-(1-propanesulfonyl)piperazin-1-carboxylate
CID 46743467
Tert-butyl 4-bromomethanesulfonylpiperazine-1-carboxylate
CID 71757844
Tert-butyl 4-(methylsulfonyl)piperazine-1-carboxylate
CID 4496004
2-[2-Fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate
CID 87645742
Tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate
CID 174209803
1-Ethoxycarbonyl-4-(3-mesyloxypropyl)piperazine
CID 14772795
tert-Butyl 4-(3-((methylsulfonyl)oxy)propyl)piperazine-1-carboxylate
CID 15540662
Tert-butyl 4-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 18770393
Methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
CID 20770671
N-Boc-N,N-Bis{2-[(methanesulfonyl)oxy]ethyl}amine
CID 21056894
Tert-butyl 3-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 21949807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate (CID 22989493) is tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
The InChIKey is XSBOTWUEDYMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-7-5-13(6-8-14)9-10-18-20(4,16)17/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 22989493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).