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

C20H25N3O3 — CID 70756417

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

(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70756417) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 70756417
• Molecular Formula: C20H25N3O3
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.19
• IUPAC Name: (3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3OC)C2)cn1
• InChI: InChI=1S/C20H25N3O3/c1-3-6-19-21-9-14(10-22-19)11-23-12-16(17(13-23)20(24)25)15-7-4-5-8-18(15)26-2/h4-5,7-10,16-17H,3,6,11-13H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: YEGDUNGAWIWTJU-DLBZAZTESA-N
• XLogP: 2.74
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70756417) is (3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid is CCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3OC)C2)cn1.

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

The InChIKey is YEGDUNGAWIWTJU-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-6-19-21-9-14(10-22-19)11-23-12-16(17(13-23)20(24)25)15-7-4-5-8-18(15)26-2/h4-5,7-10,16-17H,3,6,11-13H2,1-2H3,(H,24,25)/t16-,17+/m0/s1.

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

(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70756417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).