2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid

C11H19N3O5 — CID 67885158

IUPAC2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid
SMILESCC(C)(C)NC(=O)C1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C11H19N3O5/c1-11(2,3)12-8(15)7-6-13(9(16)17)4-5-14(7)10(18)19/h7H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H,18,19)
InChIKeyYXYYJUQJEKMSIC-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.24
Rot. Bonds1

About 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid

2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid (PubChem CID 67885158) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid
PubChem CID67885158
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid
SMILESCC(C)(C)NC(=O)C1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C11H19N3O5/c1-11(2,3)12-8(15)7-6-13(9(16)17)4-5-14(7)10(18)19/h7H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H,18,19)
InChIKeyYXYYJUQJEKMSIC-UHFFFAOYSA-N
XLogP0.24
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid (CID 67885158) is 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid is CC(C)(C)NC(=O)C1CN(C(=O)O)CCN1C(=O)O.
What is the InChIKey of 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The InChIKey is YXYYJUQJEKMSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-11(2,3)12-8(15)7-6-13(9(16)17)4-5-14(7)10(18)19/h7H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H,18,19).
What are the key properties of 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 67885158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).