1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

C13H22N2O3 — CID 83548987

IUPAC1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCN1CCN(C(=O)C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C13H22N2O3/c1-14-7-9-15(10-8-14)11(16)13(12(17)18)5-3-2-4-6-13/h2-10H2,1H3,(H,17,18)
InChIKeyCEWNUADNJXKGRH-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.80
Rot. Bonds2

About 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 83548987) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID83548987
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCN1CCN(C(=O)C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C13H22N2O3/c1-14-7-9-15(10-8-14)11(16)13(12(17)18)5-3-2-4-6-13/h2-10H2,1H3,(H,17,18)
InChIKeyCEWNUADNJXKGRH-UHFFFAOYSA-N
XLogP0.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid (CID 83548987) is 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid is CN1CCN(C(=O)C2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is CEWNUADNJXKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-14-7-9-15(10-8-14)11(16)13(12(17)18)5-3-2-4-6-13/h2-10H2,1H3,(H,17,18).
What are the key properties of 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).