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

C17H19FN4O4 — CID 122006706

IUPAC1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)NC(=O)N3CCC(C(=O)O)C3)n2)cc1F
InChIInChI=1S/C17H19FN4O4/c1-9-3-4-11(7-13(9)18)14-20-15(26-21-14)10(2)19-17(25)22-6-5-12(8-22)16(23)24/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyRZGDPIYFXYXYBQ-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.36
Rot. Bonds4

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

1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122006706) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122006706
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)NC(=O)N3CCC(C(=O)O)C3)n2)cc1F
InChIInChI=1S/C17H19FN4O4/c1-9-3-4-11(7-13(9)18)14-20-15(26-21-14)10(2)19-17(25)22-6-5-12(8-22)16(23)24/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyRZGDPIYFXYXYBQ-UHFFFAOYSA-N
XLogP2.36
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006743
(4R)-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylazepane-1-carboxamide
CID 94337405
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-4-carboxamide
CID 71989743
4-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673982
1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816708
(3R)-1-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 98762941
1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011259
(2R)-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpiperidine-1-carboxamide
CID 95278188
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(8aS)-7-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 98773637
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122006706) is 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(-c2noc(C(C)NC(=O)N3CCC(C(=O)O)C3)n2)cc1F.
What is the InChIKey of 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RZGDPIYFXYXYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-9-3-4-11(7-13(9)18)14-20-15(26-21-14)10(2)19-17(25)22-6-5-12(8-22)16(23)24/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).