1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid

C11H20N2O6S — CID 18387515

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-11(2,3)19-10(16)13-6-5-12(20(4,17)18)7-8(13)9(14)15/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeySJUXSKMCWBAOPN-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.05
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid (PubChem CID 18387515) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid
PubChem CID18387515
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-11(2,3)19-10(16)13-6-5-12(20(4,17)18)7-8(13)9(14)15/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeySJUXSKMCWBAOPN-UHFFFAOYSA-N
XLogP-0.05
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid (CID 18387515) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
The InChIKey is SJUXSKMCWBAOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-11(2,3)19-10(16)13-6-5-12(20(4,17)18)7-8(13)9(14)15/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 18387515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).