tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate

C11H22N2O4S — CID 164740203

IUPACtert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@@H]1CS(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)13-6-5-12-7-9(13)8-18(4,15)16/h9,12H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyBADIXIACPCODFQ-SECBINFHSA-N
MW278.37 g/mol
LogP0.24
Rot. Bonds2

About tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate

tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate (PubChem CID 164740203) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
PubChem CID164740203
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nametert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@@H]1CS(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)13-6-5-12-7-9(13)8-18(4,15)16/h9,12H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyBADIXIACPCODFQ-SECBINFHSA-N
XLogP0.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237
tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
tert-butyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazine-1-carboxylate
CID 67773623
(1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 154966130
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate (CID 164740203) is tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC[C@@H]1CS(C)(=O)=O.
What is the InChIKey of tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate?
The InChIKey is BADIXIACPCODFQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)13-6-5-12-7-9(13)8-18(4,15)16/h9,12H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate?
tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 164740203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).