3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H18N2O4 — CID 4097404

IUPAC3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1CCN(C(=O)C2C3C=CC(O3)C2C(=O)O)CC1
InChIInChI=1S/C13H18N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h2-3,8-11H,4-7H2,1H3,(H,17,18)
InChIKeySLKUSNFTDNBOIZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.59
Rot. Bonds2

About 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4097404) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4097404
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1CCN(C(=O)C2C3C=CC(O3)C2C(=O)O)CC1
InChIInChI=1S/C13H18N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h2-3,8-11H,4-7H2,1H3,(H,17,18)
InChIKeySLKUSNFTDNBOIZ-UHFFFAOYSA-N
XLogP-0.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4097404) is 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN1CCN(C(=O)C2C3C=CC(O3)C2C(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SLKUSNFTDNBOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h2-3,8-11H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4097404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).