prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate

C16H17NO4 — CID 89318115

IUPACprop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H17NO4/c1-3-11-21-15(20)16(2)9-10-17(14(16)19)13(18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
InChIKeyGPDJUSDNEFRLSB-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.79
Rot. Bonds4

About prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate

prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 89318115) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID89318115
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameprop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H17NO4/c1-3-11-21-15(20)16(2)9-10-17(14(16)19)13(18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
InChIKeyGPDJUSDNEFRLSB-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate (CID 89318115) is prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate is C=CCOC(=O)C1(C)CCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is GPDJUSDNEFRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-11-21-15(20)16(2)9-10-17(14(16)19)13(18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3.
What are the key properties of prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate?
prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-benzoyl-3-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 89318115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).