tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate

C12H24N2O4S — CID 137498981

IUPACtert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CS(C)(=O)=O
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-7-6-13(4)10(8-14)9-19(5,16)17/h10H,6-9H2,1-5H3
InChIKeyVXMKULRZCBLOPD-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.58
Rot. Bonds2

About tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate

tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate (PubChem CID 137498981) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
PubChem CID137498981
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nametert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CS(C)(=O)=O
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-7-6-13(4)10(8-14)9-19(5,16)17/h10H,6-9H2,1-5H3
InChIKeyVXMKULRZCBLOPD-UHFFFAOYSA-N
XLogP0.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517
tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 164740203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate (CID 137498981) is tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)CC1CS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate?
The InChIKey is VXMKULRZCBLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-7-6-13(4)10(8-14)9-19(5,16)17/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate?
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 137498981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).