butyl 4-methylsulfonylpiperazine-1-carboxylate

C10H20N2O4S — CID 67764604

IUPACbutyl 4-methylsulfonylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O4S/c1-3-4-9-16-10(13)11-5-7-12(8-6-11)17(2,14)15/h3-9H2,1-2H3
InChIKeyUIYPHMHJNIMNIK-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.50
Rot. Bonds4

About butyl 4-methylsulfonylpiperazine-1-carboxylate

butyl 4-methylsulfonylpiperazine-1-carboxylate (PubChem CID 67764604) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is butyl 4-methylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methylsulfonylpiperazine-1-carboxylate
PubChem CID67764604
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Namebutyl 4-methylsulfonylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O4S/c1-3-4-9-16-10(13)11-5-7-12(8-6-11)17(2,14)15/h3-9H2,1-2H3
InChIKeyUIYPHMHJNIMNIK-UHFFFAOYSA-N
XLogP0.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(dimethylsulfamoyl)piperazine-1-carboxylate
CID 665530
Ethyl 4-(methylsulfonyl)piperazinecarboxylate
CID 773522
1-Piperazinecarboxylic acid, 4-(3-sulfopropyl)-, ethyl ester
CID 211442
Tert-butyl 4-(methylsulfonyl)piperazine-1-carboxylate
CID 4496004
Tert-butyl 4-(2-(methylsulfonyloxy)ethyl)piperazine-1-carboxylate
CID 22989493
Ethyl 4-(ethanesulfonyl)piperazine-1-carboxylate
CID 52448686
2,2,2-Trifluoroethyl 4-methylsulfonylpiperazine-1-carboxylate
CID 61897592
2,2,2-Trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate
CID 65173776
Ethyl 4-(cyclopropylsulfonyl)piperazine-1-carboxylate
CID 45497289
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-methylsulfonylpiperazine-1-carboxylate?
The IUPAC name of butyl 4-methylsulfonylpiperazine-1-carboxylate (CID 67764604) is butyl 4-methylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for butyl 4-methylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for butyl 4-methylsulfonylpiperazine-1-carboxylate is CCCCOC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of butyl 4-methylsulfonylpiperazine-1-carboxylate?
The InChIKey is UIYPHMHJNIMNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-3-4-9-16-10(13)11-5-7-12(8-6-11)17(2,14)15/h3-9H2,1-2H3.
What are the key properties of butyl 4-methylsulfonylpiperazine-1-carboxylate?
butyl 4-methylsulfonylpiperazine-1-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 67764604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).