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

C20H26FNO5 — CID 19822492

IUPACdiethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H26FNO5/c1-5-26-18(24)20(19(25)27-6-2)16(13(3)4)11-17(23)22(20)12-14-7-9-15(21)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyLWCWSOMPKYFXMS-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.70
Rot. Bonds7

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

diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (PubChem CID 19822492) has the molecular formula C20H26FNO5 and a molecular weight of 379.43 g/mol. Its IUPAC name is diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
PubChem CID19822492
Molecular FormulaC20H26FNO5
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Namediethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H26FNO5/c1-5-26-18(24)20(19(25)27-6-2)16(13(3)4)11-17(23)22(20)12-14-7-9-15(21)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyLWCWSOMPKYFXMS-UHFFFAOYSA-N
XLogP2.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.70
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 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (CID 19822492) is diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The InChIKey is LWCWSOMPKYFXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO5/c1-5-26-18(24)20(19(25)27-6-2)16(13(3)4)11-17(23)22(20)12-14-7-9-15(21)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate has a molecular weight of 379.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 19822492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).