tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate

C12H24N2O5S — CID 174699680

IUPACtert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C(COS(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-7-6-13(4)8-10(14)9-18-20(5,16)17/h10H,6-9H2,1-5H3
InChIKeyGNLPZTJOTCDJMU-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.51
Rot. Bonds3

About tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate

tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate (PubChem CID 174699680) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
PubChem CID174699680
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Nametert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C(COS(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-7-6-13(4)8-10(14)9-18-20(5,16)17/h10H,6-9H2,1-5H3
InChIKeyGNLPZTJOTCDJMU-UHFFFAOYSA-N
XLogP0.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.51
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

(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 126676776
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate (CID 174699680) is tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)C(COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate?
The InChIKey is GNLPZTJOTCDJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-7-6-13(4)8-10(14)9-18-20(5,16)17/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate?
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 174699680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).