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

C17H18FN3O5 — CID 119259197

IUPAC3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCC(F)(C(=O)O)C3)n2)cc1
InChIInChI=1S/C17H18FN3O5/c1-25-12-4-2-11(3-5-12)15-19-13(26-20-15)6-7-14(22)21-9-8-17(18,10-21)16(23)24/h2-5H,6-10H2,1H3,(H,23,24)
InChIKeySFIOHKWFNWZCNY-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.70
Rot. Bonds6

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

3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259197) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119259197
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCC(F)(C(=O)O)C3)n2)cc1
InChIInChI=1S/C17H18FN3O5/c1-25-12-4-2-11(3-5-12)15-19-13(26-20-15)6-7-14(22)21-9-8-17(18,10-21)16(23)24/h2-5H,6-10H2,1H3,(H,23,24)
InChIKeySFIOHKWFNWZCNY-UHFFFAOYSA-N
XLogP1.70
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3824111
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119580091
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 5174175
1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252035
3-[1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 5154956
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 51647210
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46577121
1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 166600535

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid (CID 119259197) is 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid is COc1ccc(-c2noc(CCC(=O)N3CCC(F)(C(=O)O)C3)n2)cc1.
What is the InChIKey of 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SFIOHKWFNWZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-25-12-4-2-11(3-5-12)15-19-13(26-20-15)6-7-14(22)21-9-8-17(18,10-21)16(23)24/h2-5H,6-10H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).