2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid

C11H16N2O7 — CID 139913249

IUPAC2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid
SMILESO=C(O)CCC1NCCN(C(CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C11H16N2O7/c14-8(15)2-1-6-10(18)13(4-3-12-6)7(11(19)20)5-9(16)17/h6-7,12H,1-5H2,(H,14,15)(H,16,17)(H,19,20)
InChIKeyRBAAPOPSRFNKSQ-UHFFFAOYSA-N
MW288.26 g/mol
LogP-1.42
Rot. Bonds7

About 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid

2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid (PubChem CID 139913249) has the molecular formula C11H16N2O7 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid
PubChem CID139913249
Molecular FormulaC11H16N2O7
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid
SMILESO=C(O)CCC1NCCN(C(CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C11H16N2O7/c14-8(15)2-1-6-10(18)13(4-3-12-6)7(11(19)20)5-9(16)17/h6-7,12H,1-5H2,(H,14,15)(H,16,17)(H,19,20)
InChIKeyRBAAPOPSRFNKSQ-UHFFFAOYSA-N
XLogP-1.42
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid?
The IUPAC name of 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid (CID 139913249) is 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid.
What is the SMILES notation for 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid?
The canonical SMILES for 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid is O=C(O)CCC1NCCN(C(CC(=O)O)C(=O)O)C1=O.
What is the InChIKey of 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid?
The InChIKey is RBAAPOPSRFNKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O7/c14-8(15)2-1-6-10(18)13(4-3-12-6)7(11(19)20)5-9(16)17/h6-7,12H,1-5H2,(H,14,15)(H,16,17)(H,19,20).
What are the key properties of 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid?
2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid has a molecular weight of 288.26 g/mol, XLogP of -1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid is sourced from PubChem (CID 139913249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).