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

C18H22N4O4 — CID 167958497

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

(3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 167958497) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167958497
• Molecular Formula: C18H22N4O4
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.16
• IUPAC Name: (3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc([C@@H]2CN(C(=O)CCc3n[nH]c(C)n3)C[C@H]2C(=O)O)cc1
• InChI: InChI=1S/C18H22N4O4/c1-11-19-16(21-20-11)7-8-17(23)22-9-14(15(10-22)18(24)25)12-3-5-13(26-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: LJHHQTWZVLRVSB-LSDHHAIUSA-N
• XLogP: 1.38
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 167958497) is (3S,4R)-4-(4-methoxyphenyl)-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-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C(=O)CCc3n[nH]c(C)n3)C[C@H]2C(=O)O)cc1.

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

The InChIKey is LJHHQTWZVLRVSB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-19-16(21-20-11)7-8-17(23)22-9-14(15(10-22)18(24)25)12-3-5-13(26-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m0/s1.

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

(3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167958497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).