prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate

C23H24N2O4 — CID 89317939

IUPACprop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate
SMILESC=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H24N2O4/c1-3-16-29-22(28)23(2)21(27)25(20(26)19-12-8-5-9-13-19)15-14-24(23)17-18-10-6-4-7-11-18/h3-13H,1,14-17H2,2H3
InChIKeyJPYKZDPYLWGJPU-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.66
Rot. Bonds6

About prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate

prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate (PubChem CID 89317939) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate
PubChem CID89317939
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameprop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate
SMILESC=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H24N2O4/c1-3-16-29-22(28)23(2)21(27)25(20(26)19-12-8-5-9-13-19)15-14-24(23)17-18-10-6-4-7-11-18/h3-13H,1,14-17H2,2H3
InChIKeyJPYKZDPYLWGJPU-UHFFFAOYSA-N
XLogP2.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate?
The IUPAC name of prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate (CID 89317939) is prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate.
What is the SMILES notation for prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate?
The canonical SMILES for prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate is C=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate?
The InChIKey is JPYKZDPYLWGJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-16-29-22(28)23(2)21(27)25(20(26)19-12-8-5-9-13-19)15-14-24(23)17-18-10-6-4-7-11-18/h3-13H,1,14-17H2,2H3.
What are the key properties of prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate?
prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate is sourced from PubChem (CID 89317939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).