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

C15H22N2O5 — CID 2945482

IUPAC6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C15H22N2O5/c1-2-22-15(21)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)14(19)20/h3-4,11-12H,2,5-10H2,1H3,(H,19,20)
InChIKeyNKDQVIWRNQEBNL-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.95
Rot. Bonds3

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

6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2945482) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2945482
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C15H22N2O5/c1-2-22-15(21)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)14(19)20/h3-4,11-12H,2,5-10H2,1H3,(H,19,20)
InChIKeyNKDQVIWRNQEBNL-UHFFFAOYSA-N
XLogP0.95
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 2945482) is 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is CCOC(=O)N1CCN(C(=O)C2CC=CCC2C(=O)O)CC1.
What is the InChIKey of 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NKDQVIWRNQEBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-2-22-15(21)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)14(19)20/h3-4,11-12H,2,5-10H2,1H3,(H,19,20).
What are the key properties of 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2945482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).