3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid

C12H22N2O4 — CID 156732280

IUPAC3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid
SMILESCC(C)(C)CCC1(C(=O)O)CN(C(=O)O)CCN1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)4-5-12(9(15)16)8-14(10(17)18)7-6-13-12/h13H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOXDKFFWAOWICSA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.22
Rot. Bonds3

About 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid

3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid (PubChem CID 156732280) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid
PubChem CID156732280
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid
SMILESCC(C)(C)CCC1(C(=O)O)CN(C(=O)O)CCN1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)4-5-12(9(15)16)8-14(10(17)18)7-6-13-12/h13H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOXDKFFWAOWICSA-UHFFFAOYSA-N
XLogP1.22
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid?
The IUPAC name of 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid (CID 156732280) is 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid?
The canonical SMILES for 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid is CC(C)(C)CCC1(C(=O)O)CN(C(=O)O)CCN1.
What is the InChIKey of 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid?
The InChIKey is OXDKFFWAOWICSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)4-5-12(9(15)16)8-14(10(17)18)7-6-13-12/h13H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid?
3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)piperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 156732280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).