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

C12H24N2O4S — CID 66649624

IUPACtert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-7-5-13(6-8-14)9-10-19(4,16)17/h5-10H2,1-4H3
InChIKeyIHLWYBSQHAICJG-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.58
Rot. Bonds3

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

tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate (PubChem CID 66649624) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
PubChem CID66649624
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nametert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-7-5-13(6-8-14)9-10-19(4,16)17/h5-10H2,1-4H3
InChIKeyIHLWYBSQHAICJG-UHFFFAOYSA-N
XLogP0.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
CID 58575809
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate (CID 66649624) is tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate?
The InChIKey is IHLWYBSQHAICJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-7-5-13(6-8-14)9-10-19(4,16)17/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 66649624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).