6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C13H20N2O3 — CID 3148332

IUPAC6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
InChIKeyYSXCAKJMKCEGPG-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.43
Rot. Bonds2

About 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 3148332) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID3148332
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
InChIKeyYSXCAKJMKCEGPG-UHFFFAOYSA-N
XLogP0.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
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-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 3148332) is 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is CN1CCN(C(=O)C2CC=CCC2C(=O)O)CC1.
What is the InChIKey of 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YSXCAKJMKCEGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18).
What are the key properties of 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3148332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).