6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C12H16N2O4 — CID 16774433

IUPAC6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C1CN(C(=O)C2CC=CCC2C(=O)O)CCN1
InChIInChI=1S/C12H16N2O4/c15-10-7-14(6-5-13-10)11(16)8-3-1-2-4-9(8)12(17)18/h1-2,8-9H,3-7H2,(H,13,15)(H,17,18)
InChIKeyNZYLRPVQBYIUBF-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.39
Rot. Bonds2

About 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 16774433) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID16774433
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C1CN(C(=O)C2CC=CCC2C(=O)O)CCN1
InChIInChI=1S/C12H16N2O4/c15-10-7-14(6-5-13-10)11(16)8-3-1-2-4-9(8)12(17)18/h1-2,8-9H,3-7H2,(H,13,15)(H,17,18)
InChIKeyNZYLRPVQBYIUBF-UHFFFAOYSA-N
XLogP-0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 16774433) is 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C1CN(C(=O)C2CC=CCC2C(=O)O)CCN1.
What is the InChIKey of 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NZYLRPVQBYIUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-10-7-14(6-5-13-10)11(16)8-3-1-2-4-9(8)12(17)18/h1-2,8-9H,3-7H2,(H,13,15)(H,17,18).
What are the key properties of 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 16774433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).