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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Related Compounds

ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane
CID 90030612
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
CID 10885390
diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
CID 177394633
ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364093
ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
CID 132537026
ethyl 2-[5,5-bis(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]acetate
CID 144617375
cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate
CID 134964324

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).