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

C17H18FN3O4 — CID 119356350

IUPAC1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(-c2noc(CCC(=O)N3CCCC3C(=O)O)n2)ccc1F
InChIInChI=1S/C17H18FN3O4/c1-10-9-11(4-5-12(10)18)16-19-14(25-20-16)6-7-15(22)21-8-2-3-13(21)17(23)24/h4-5,9,13H,2-3,6-8H2,1H3,(H,23,24)
InChIKeyMMWJHBPNXBEWSK-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.19
Rot. Bonds5

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

1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356350) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119356350
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(-c2noc(CCC(=O)N3CCCC3C(=O)O)n2)ccc1F
InChIInChI=1S/C17H18FN3O4/c1-10-9-11(4-5-12(10)18)16-19-14(25-20-16)6-7-15(22)21-8-2-3-13(21)17(23)24/h4-5,9,13H,2-3,6-8H2,1H3,(H,23,24)
InChIKeyMMWJHBPNXBEWSK-UHFFFAOYSA-N
XLogP2.19
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216238
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119469217
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-2-carboxylic acid
CID 119176152
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239171
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119412882
2-[(2S)-4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholin-2-yl]acetic acid
CID 125120141
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356502
N-[1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 55929702
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55929521
2-cyclopropyl-2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]acetic acid
CID 119213412

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid (CID 119356350) is 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid is Cc1cc(-c2noc(CCC(=O)N3CCCC3C(=O)O)n2)ccc1F.
What is the InChIKey of 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MMWJHBPNXBEWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-10-9-11(4-5-12(10)18)16-19-14(25-20-16)6-7-15(22)21-8-2-3-13(21)17(23)24/h4-5,9,13H,2-3,6-8H2,1H3,(H,23,24).
What are the key properties of 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).