methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate

C8H16N2O6S2 — CID 7161680

IUPACmethyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(C)(=O)=O)CCN1S(C)(=O)=O
InChIInChI=1S/C8H16N2O6S2/c1-16-8(11)7-6-9(17(2,12)13)4-5-10(7)18(3,14)15/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyVSVWBXILLVHDCQ-SSDOTTSWSA-N
MW300.36 g/mol
LogP-1.94
Rot. Bonds3

About methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate

methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate (PubChem CID 7161680) has the molecular formula C8H16N2O6S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate
PubChem CID7161680
Molecular FormulaC8H16N2O6S2
Molecular Weight300.36 g/mol
Exact Mass300.04
IUPAC Namemethyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(C)(=O)=O)CCN1S(C)(=O)=O
InChIInChI=1S/C8H16N2O6S2/c1-16-8(11)7-6-9(17(2,12)13)4-5-10(7)18(3,14)15/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyVSVWBXILLVHDCQ-SSDOTTSWSA-N
XLogP-1.94
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate (CID 7161680) is methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate is COC(=O)[C@H]1CN(S(C)(=O)=O)CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate?
The InChIKey is VSVWBXILLVHDCQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16N2O6S2/c1-16-8(11)7-6-9(17(2,12)13)4-5-10(7)18(3,14)15/h7H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate?
methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of -1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1,4-bis(methylsulfonyl)piperazine-2-carboxylate is sourced from PubChem (CID 7161680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).