(3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

C17H19FN4O3 — CID 70766935

About (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 70766935) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 70766935
• Molecular Formula: C17H19FN4O3
• Molecular Weight: 346.36 g/mol
• Exact Mass: 346.14
• IUPAC Name: (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1nc(CCC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)n[nH]1
• InChI: InChI=1S/C17H19FN4O3/c1-10-19-15(21-20-10)6-7-16(23)22-8-13(14(9-22)17(24)25)11-2-4-12(18)5-3-11/h2-5,13-14H,6-9H2,1H3,(H,24,25)(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: IONRJOFUESWGEE-UONOGXRCSA-N
• XLogP: 1.51
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.36
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 70766935) is (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1nc(CCC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)n[nH]1.

What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is IONRJOFUESWGEE-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-10-19-15(21-20-10)6-7-16(23)22-8-13(14(9-22)17(24)25)11-2-4-12(18)5-3-11/h2-5,13-14H,6-9H2,1H3,(H,24,25)(H,19,20,21)/t13-,14+/m0/s1.

What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?

(3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70766935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).