2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate

C18H21NO4 — CID 89318146

IUPAC2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=C(C)COC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-13(2)12-23-17(22)18(3)10-7-11-19(16(18)21)15(20)14-8-5-4-6-9-14/h4-6,8-9H,1,7,10-12H2,2-3H3
InChIKeyZVLWDEMAESEZLI-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.57
Rot. Bonds4

About 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate

2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate (PubChem CID 89318146) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
PubChem CID89318146
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
SMILESC=C(C)COC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-13(2)12-23-17(22)18(3)10-7-11-19(16(18)21)15(20)14-8-5-4-6-9-14/h4-6,8-9H,1,7,10-12H2,2-3H3
InChIKeyZVLWDEMAESEZLI-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-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 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate (CID 89318146) is 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate is C=C(C)COC(=O)C1(C)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
The InChIKey is ZVLWDEMAESEZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13(2)12-23-17(22)18(3)10-7-11-19(16(18)21)15(20)14-8-5-4-6-9-14/h4-6,8-9H,1,7,10-12H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate?
2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 89318146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).