prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate

C18H18N2O5 — CID 121263056

IUPACprop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate
SMILESC=CCOC(=O)C1(CCC#N)OCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H18N2O5/c1-2-12-24-17(23)18(9-6-10-19)16(22)20(11-13-25-18)15(21)14-7-4-3-5-8-14/h2-5,7-8H,1,6,9,11-13H2
InChIKeyUIPJURMIYDAYNH-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.46
Rot. Bonds6

About prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate

prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate (PubChem CID 121263056) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate
PubChem CID121263056
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameprop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate
SMILESC=CCOC(=O)C1(CCC#N)OCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H18N2O5/c1-2-12-24-17(23)18(9-6-10-19)16(22)20(11-13-25-18)15(21)14-7-4-3-5-8-14/h2-5,7-8H,1,6,9,11-13H2
InChIKeyUIPJURMIYDAYNH-UHFFFAOYSA-N
XLogP1.46
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate 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 prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate?
The IUPAC name of prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate (CID 121263056) is prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate.
What is the SMILES notation for prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate?
The canonical SMILES for prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate is C=CCOC(=O)C1(CCC#N)OCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate?
The InChIKey is UIPJURMIYDAYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-12-24-17(23)18(9-6-10-19)16(22)20(11-13-25-18)15(21)14-7-4-3-5-8-14/h2-5,7-8H,1,6,9,11-13H2.
What are the key properties of prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate?
prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate is sourced from PubChem (CID 121263056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).