1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid

C9H16N2O4 — CID 107439843

IUPAC1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
SMILESCCOCCN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H16N2O4/c1-2-15-4-3-11-6-8(12)10-5-7(11)9(13)14/h7H,2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyPATRWGKRKKSTJJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.09
Rot. Bonds5

About 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid

1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439843) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107439843
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
SMILESCCOCCN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H16N2O4/c1-2-15-4-3-11-6-8(12)10-5-7(11)9(13)14/h7H,2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyPATRWGKRKKSTJJ-UHFFFAOYSA-N
XLogP-1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid (CID 107439843) is 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid is CCOCCN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is PATRWGKRKKSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-2-15-4-3-11-6-8(12)10-5-7(11)9(13)14/h7H,2-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid?
1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of -1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).