3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H22N2O4 — CID 3244451

IUPAC3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C15H22N2O4/c18-8-7-16-3-5-17(6-4-16)14(19)12-10-1-2-11(9-10)13(12)15(20)21/h1-2,10-13,18H,3-9H2,(H,20,21)
InChIKeyROYMUXAWZLOZIB-UHFFFAOYSA-N
MW294.35 g/mol
LogP-0.35
Rot. Bonds4

About 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3244451) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3244451
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C15H22N2O4/c18-8-7-16-3-5-17(6-4-16)14(19)12-10-1-2-11(9-10)13(12)15(20)21/h1-2,10-13,18H,3-9H2,(H,20,21)
InChIKeyROYMUXAWZLOZIB-UHFFFAOYSA-N
XLogP-0.35
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
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 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3244451) is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ROYMUXAWZLOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c18-8-7-16-3-5-17(6-4-16)14(19)12-10-1-2-11(9-10)13(12)15(20)21/h1-2,10-13,18H,3-9H2,(H,20,21).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3244451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).