[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C22H20FN3O4 — CID 8602883

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(-c2noc(COC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1
InChIInChI=1S/C22H20FN3O4/c1-2-14-7-9-15(10-8-14)21-24-19(30-25-21)13-29-22(28)16-11-20(27)26(12-16)18-6-4-3-5-17(18)23/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyZWLLNGKLUWDTTQ-INIZCTEOSA-N
MW409.42 g/mol
LogP3.53
Rot. Bonds6

About [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8602883) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8602883
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(-c2noc(COC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1
InChIInChI=1S/C22H20FN3O4/c1-2-14-7-9-15(10-8-14)21-24-19(30-25-21)13-29-22(28)16-11-20(27)26(12-16)18-6-4-3-5-17(18)23/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyZWLLNGKLUWDTTQ-INIZCTEOSA-N
XLogP3.53
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8602882
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8602813
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55476521
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 45355885
(4-methylphenyl)methyl (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466348
(4-methoxycarbonylphenyl)methyl (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466502
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
(2,6-dichlorophenyl)methyl (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466508
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55562188
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8640863
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-2-fluorobenzoate
CID 9388074

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 8602883) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(-c2noc(COC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZWLLNGKLUWDTTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-2-14-7-9-15(10-8-14)21-24-19(30-25-21)13-29-22(28)16-11-20(27)26(12-16)18-6-4-3-5-17(18)23/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1.
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8602883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).