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

C15H14FNO4 — CID 89318149

IUPACprop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate
SMILESC=CCOC(=O)C1(F)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H14FNO4/c1-2-10-21-14(20)15(16)8-9-17(13(15)19)12(18)11-6-4-3-5-7-11/h2-7H,1,8-10H2
InChIKeyXMPJCSQSZATFFR-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.50
Rot. Bonds4

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

prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate (PubChem CID 89318149) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate
PubChem CID89318149
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Nameprop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate
SMILESC=CCOC(=O)C1(F)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H14FNO4/c1-2-10-21-14(20)15(16)8-9-17(13(15)19)12(18)11-6-4-3-5-7-11/h2-7H,1,8-10H2
InChIKeyXMPJCSQSZATFFR-UHFFFAOYSA-N
XLogP1.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.50
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-fluoro-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate (CID 89318149) is prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate is C=CCOC(=O)C1(F)CCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate?
The InChIKey is XMPJCSQSZATFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-2-10-21-14(20)15(16)8-9-17(13(15)19)12(18)11-6-4-3-5-7-11/h2-7H,1,8-10H2.
What are the key properties of prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate?
prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 1.50, 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-fluoro-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 89318149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).