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

C18H21FN4O4 — CID 122006743

IUPAC1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(-c2noc(C(C)NC(=O)N3CCC(C)(C(=O)O)C3)n2)ccc1F
InChIInChI=1S/C18H21FN4O4/c1-10-8-12(4-5-13(10)19)14-21-15(27-22-14)11(2)20-17(26)23-7-6-18(3,9-23)16(24)25/h4-5,8,11H,6-7,9H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyNDQPRKLVKXOSOW-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.75
Rot. Bonds4

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

1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122006743) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122006743
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(-c2noc(C(C)NC(=O)N3CCC(C)(C(=O)O)C3)n2)ccc1F
InChIInChI=1S/C18H21FN4O4/c1-10-8-12(4-5-13(10)19)14-21-15(27-22-14)11(2)20-17(26)23-7-6-18(3,9-23)16(24)25/h4-5,8,11H,6-7,9H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyNDQPRKLVKXOSOW-UHFFFAOYSA-N
XLogP2.75
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122006743) is 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(-c2noc(C(C)NC(=O)N3CCC(C)(C(=O)O)C3)n2)ccc1F.
What is the InChIKey of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NDQPRKLVKXOSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4/c1-10-8-12(4-5-13(10)19)14-21-15(27-22-14)11(2)20-17(26)23-7-6-18(3,9-23)16(24)25/h4-5,8,11H,6-7,9H2,1-3H3,(H,20,26)(H,24,25).
What are the key properties of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).