2-ethynylpiperazine-1,4-dicarboxylic acid

C8H10N2O4 — CID 152758441

IUPAC2-ethynylpiperazine-1,4-dicarboxylic acid
SMILESC#CC1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-6-5-9(7(11)12)3-4-10(6)8(13)14/h1,6H,3-5H2,(H,11,12)(H,13,14)
InChIKeyLGUJPTVCGKXMFI-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.04
Rot. Bonds

About 2-ethynylpiperazine-1,4-dicarboxylic acid

2-ethynylpiperazine-1,4-dicarboxylic acid (PubChem CID 152758441) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-ethynylpiperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-ethynylpiperazine-1,4-dicarboxylic acid
PubChem CID152758441
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-ethynylpiperazine-1,4-dicarboxylic acid
SMILESC#CC1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-6-5-9(7(11)12)3-4-10(6)8(13)14/h1,6H,3-5H2,(H,11,12)(H,13,14)
InChIKeyLGUJPTVCGKXMFI-UHFFFAOYSA-N
XLogP-0.04
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-ethynyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 87961970
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
pyrrolidine-1,3-dicarboxylic acid
CID 22258620
3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid
CID 155212242
(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid
CID 70656051
4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
CID 90317127
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
piperazine-1,2,3,4-tetracarboxylic acid
CID 167313718
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid
CID 22322193
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165

Frequently Asked Questions

What is the IUPAC name of 2-ethynylpiperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-ethynylpiperazine-1,4-dicarboxylic acid (CID 152758441) is 2-ethynylpiperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-ethynylpiperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-ethynylpiperazine-1,4-dicarboxylic acid is C#CC1CN(C(=O)O)CCN1C(=O)O.
What is the InChIKey of 2-ethynylpiperazine-1,4-dicarboxylic acid?
The InChIKey is LGUJPTVCGKXMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-6-5-9(7(11)12)3-4-10(6)8(13)14/h1,6H,3-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-ethynylpiperazine-1,4-dicarboxylic acid?
2-ethynylpiperazine-1,4-dicarboxylic acid has a molecular weight of 198.18 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylpiperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 152758441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).