methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate

C9H18N2O5S — CID 20770671

IUPACmethyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O5S/c1-15-9(12)11-5-3-10(4-6-11)7-8-16-17(2,13)14/h3-8H2,1-2H3
InChIKeyNIOKATQGOLAOBF-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.65
Rot. Bonds4

About methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate

methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate (PubChem CID 20770671) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
PubChem CID20770671
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Namemethyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O5S/c1-15-9(12)11-5-3-10(4-6-11)7-8-16-17(2,13)14/h3-8H2,1-2H3
InChIKeyNIOKATQGOLAOBF-UHFFFAOYSA-N
XLogP-0.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.65
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-(2-(methylsulfonyloxy)ethyl)piperazine-1-carboxylate
CID 22989493
Ethyl 4-(ethanesulfonyl)piperazine-1-carboxylate
CID 52448686
1-Ethoxycarbonyl-4-(3-mesyloxypropyl)piperazine
CID 14772795
2-(4-Acetylpiperazin-1-yl)ethyl methanesulfonate
CID 20469688
Ethyl 4-(propylsulfonyl)piperazine-1-carboxylate
CID 52448879
Ethyl 4-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 53664187
[2-(4-Methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate
CID 58168392
Propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate
CID 58468752
Methyl 4-methylsulfonylpiperazine-1-carboxylate
CID 59350808
Butyl 4-(methylsulfonyl)piperazine-1-carboxylate
CID 67764604
2-Methylpropyl 4-methylsulfonylpiperazine-1-carboxylate
CID 68523896

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate (CID 20770671) is methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate is COC(=O)N1CCN(CCOS(C)(=O)=O)CC1.
What is the InChIKey of methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
The InChIKey is NIOKATQGOLAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-15-9(12)11-5-3-10(4-6-11)7-8-16-17(2,13)14/h3-8H2,1-2H3.
What are the key properties of methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate?
methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate has a molecular weight of 266.32 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 20770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).