diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate

C19H24FNO5 — CID 19822494

IUPACdiethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(F)cc2)CC(=O)N1C(C)C
InChIInChI=1S/C19H24FNO5/c1-5-25-17(23)19(18(24)26-6-2)15(11-16(22)21(19)12(3)4)13-7-9-14(20)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3
InChIKeyDKTBKJQVLJIPSL-UHFFFAOYSA-N
MW365.40 g/mol
LogP2.41
Rot. Bonds6

About diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate

diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate (PubChem CID 19822494) has the molecular formula C19H24FNO5 and a molecular weight of 365.40 g/mol. Its IUPAC name is diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate
PubChem CID19822494
Molecular FormulaC19H24FNO5
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Namediethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(F)cc2)CC(=O)N1C(C)C
InChIInChI=1S/C19H24FNO5/c1-5-25-17(23)19(18(24)26-6-2)15(11-16(22)21(19)12(3)4)13-7-9-14(20)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3
InChIKeyDKTBKJQVLJIPSL-UHFFFAOYSA-N
XLogP2.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate (CID 19822494) is diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(F)cc2)CC(=O)N1C(C)C.
What is the InChIKey of diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The InChIKey is DKTBKJQVLJIPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5/c1-5-25-17(23)19(18(24)26-6-2)15(11-16(22)21(19)12(3)4)13-7-9-14(20)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3.
What are the key properties of diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate?
diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate has a molecular weight of 365.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 19822494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).