3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid

C8H16N2O4S — CID 90344664

IUPAC3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC(C)N1S(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-6-4-9(8(11)12)5-7(2)10(6)15(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyQADYTCIEHBAPIY-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.02
Rot. Bonds1

About 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid

3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid (PubChem CID 90344664) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid
PubChem CID90344664
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC(C)N1S(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-6-4-9(8(11)12)5-7(2)10(6)15(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyQADYTCIEHBAPIY-UHFFFAOYSA-N
XLogP0.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid (CID 90344664) is 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)CC(C)N1S(C)(=O)=O.
What is the InChIKey of 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid?
The InChIKey is QADYTCIEHBAPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-6-4-9(8(11)12)5-7(2)10(6)15(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid?
3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-methylsulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 90344664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).