ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane

C24H28FNO4 — CID 158483667

IUPACethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)C1(c2ccc(F)cc2)CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C20H20FNO3.C4H8O/c1-2-25-19(24)20(16-8-10-17(21)11-9-16)12-18(23)22(14-20)13-15-6-4-3-5-7-15;1-2-4-5-3-1/h3-11H,2,12-14H2,1H3;1-4H2
InChIKeyHHVCAHLTYJUQFH-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.86
Rot. Bonds5

About ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane

ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane (PubChem CID 158483667) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
PubChem CID158483667
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Nameethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)C1(c2ccc(F)cc2)CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C20H20FNO3.C4H8O/c1-2-25-19(24)20(16-8-10-17(21)11-9-16)12-18(23)22(14-20)13-15-6-4-3-5-7-15;1-2-4-5-3-1/h3-11H,2,12-14H2,1H3;1-4H2
InChIKeyHHVCAHLTYJUQFH-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
The IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane (CID 158483667) is ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane.
What is the SMILES notation for ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
The canonical SMILES for ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane is C1CCOC1.CCOC(=O)C1(c2ccc(F)cc2)CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
The InChIKey is HHVCAHLTYJUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3.C4H8O/c1-2-25-19(24)20(16-8-10-17(21)11-9-16)12-18(23)22(14-20)13-15-6-4-3-5-7-15;1-2-4-5-3-1/h3-11H,2,12-14H2,1H3;1-4H2.
What are the key properties of ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane?
ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane has a molecular weight of 413.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane is sourced from PubChem (CID 158483667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).