3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one

C26H31N3O3 — CID 95592205

IUPAC3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCC[C@@H]3[C@@H](CC)c3ccccc3)n2)cc1
InChIInChI=1S/C26H31N3O3/c1-3-22(19-9-6-5-7-10-19)23-11-8-18-29(23)25(30)17-16-24-27-26(28-32-24)20-12-14-21(15-13-20)31-4-2/h5-7,9-10,12-15,22-23H,3-4,8,11,16-18H2,1-2H3/t22-,23+/m0/s1
InChIKeyZXJKIBLFDXDDCM-XZOQPEGZSA-N
MW433.55 g/mol
LogP5.25
Rot. Bonds9

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95592205) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95592205
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCC[C@@H]3[C@@H](CC)c3ccccc3)n2)cc1
InChIInChI=1S/C26H31N3O3/c1-3-22(19-9-6-5-7-10-19)23-11-8-18-29(23)25(30)17-16-24-27-26(28-32-24)20-12-14-21(15-13-20)31-4-2/h5-7,9-10,12-15,22-23H,3-4,8,11,16-18H2,1-2H3/t22-,23+/m0/s1
InChIKeyZXJKIBLFDXDDCM-XZOQPEGZSA-N
XLogP5.25
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95764797
1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-2-carboxylic acid
CID 119176152
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800394
1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119470613
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 60551762
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 55808588
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95592283
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
4-ethoxy-N-[2-oxo-2-[2-(1-phenylpropyl)pyrrolidin-1-yl]ethyl]benzamide
CID 56800435
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570142

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one (CID 95592205) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one is CCOc1ccc(-c2noc(CCC(=O)N3CCC[C@@H]3[C@@H](CC)c3ccccc3)n2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZXJKIBLFDXDDCM-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-22(19-9-6-5-7-10-19)23-11-8-18-29(23)25(30)17-16-24-27-26(28-32-24)20-12-14-21(15-13-20)31-4-2/h5-7,9-10,12-15,22-23H,3-4,8,11,16-18H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 433.55 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95592205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).