[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C24H25N3O4 — CID 8602813

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCc1ccc(-c2noc(COC(=O)[C@H]3CC(=O)N([C@H](C)c4ccccc4)C3)n2)cc1
InChIInChI=1S/C24H25N3O4/c1-3-17-9-11-19(12-10-17)23-25-21(31-26-23)15-30-24(29)20-13-22(28)27(14-20)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20+/m1/s1
InChIKeySFVAFUDBHFTOLG-UZLBHIALSA-N
MW419.48 g/mol
LogP3.95
Rot. Bonds7

About [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 8602813) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID8602813
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCc1ccc(-c2noc(COC(=O)[C@H]3CC(=O)N([C@H](C)c4ccccc4)C3)n2)cc1
InChIInChI=1S/C24H25N3O4/c1-3-17-9-11-19(12-10-17)23-25-21(31-26-23)15-30-24(29)20-13-22(28)27(14-20)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20+/m1/s1
InChIKeySFVAFUDBHFTOLG-UZLBHIALSA-N
XLogP3.95
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8602883
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8602882
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55476521
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609526
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875981
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875983
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 11837756
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8925308
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
CID 16611330
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108767836

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 8602813) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is CCc1ccc(-c2noc(COC(=O)[C@H]3CC(=O)N([C@H](C)c4ccccc4)C3)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is SFVAFUDBHFTOLG-UZLBHIALSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-3-17-9-11-19(12-10-17)23-25-21(31-26-23)15-30-24(29)20-13-22(28)27(14-20)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.95, 7 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)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 8602813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).