(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C18H20N2O5S — CID 119371551

About (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371551) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 119371551
• Molecular Formula: C18H20N2O5S
• Molecular Weight: 376.43 g/mol
• Exact Mass: 376.11
• IUPAC Name: (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3C(=O)O)s2)cc1OC
• InChI: InChI=1S/C18H20N2O5S/c1-10-15(17(21)20-8-4-5-12(20)18(22)23)26-16(19-10)11-6-7-13(24-2)14(9-11)25-3/h6-7,9,12H,4-5,8H2,1-3H3,(H,22,23)/t12-/m1/s1
• InChIKey: WKJVKUCKHMNENL-GFCCVEGCSA-N
• XLogP: 2.82
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.43
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 119371551) is (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3C(=O)O)s2)cc1OC.

What is the InChIKey of (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WKJVKUCKHMNENL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-10-15(17(21)20-8-4-5-12(20)18(22)23)26-16(19-10)11-6-7-13(24-2)14(9-11)25-3/h6-7,9,12H,4-5,8H2,1-3H3,(H,22,23)/t12-/m1/s1.

What are the key properties of (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).