(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid

C18H21N3O5 — CID 125118228

IUPAC(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CC[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C18H21N3O5/c1-2-25-14-5-3-12(4-6-14)17-19-15(26-20-17)7-8-16(22)21-10-9-13(11-21)18(23)24/h3-6,13H,2,7-11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyIIIVUVMUBCBPRX-ZDUSSCGKSA-N
MW359.38 g/mol
LogP2.00
Rot. Bonds7

About (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125118228) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125118228
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CC[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C18H21N3O5/c1-2-25-14-5-3-12(4-6-14)17-19-15(26-20-17)7-8-16(22)21-10-9-13(11-21)18(23)24/h3-6,13H,2,7-11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyIIIVUVMUBCBPRX-ZDUSSCGKSA-N
XLogP2.00
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 129469084
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-2-carboxylic acid
CID 119176152
(3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 120979850
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570142
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354860
4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216683
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
ethyl 1-[3-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-4-carboxylate
CID 50832292

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid (CID 125118228) is (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid is CCOc1ccc(-c2noc(CCC(=O)N3CC[C@H](C(=O)O)C3)n2)cc1.
What is the InChIKey of (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IIIVUVMUBCBPRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-25-14-5-3-12(4-6-14)17-19-15(26-20-17)7-8-16(22)21-10-9-13(11-21)18(23)24/h3-6,13H,2,7-11H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).