(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C22H25ClN4O4 — CID 139450272

About (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139450272) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139450272
• Molecular Formula: C22H25ClN4O4
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.16
• IUPAC Name: (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ncncc1N1CCC(C(=O)N2C(c3ccccc3Cl)CC[C@H]2C(=O)O)CC1
• InChI: InChI=1S/C22H25ClN4O4/c1-31-20-19(12-24-13-25-20)26-10-8-14(9-11-26)21(28)27-17(6-7-18(27)22(29)30)15-4-2-3-5-16(15)23/h2-5,12-14,17-18H,6-11H2,1H3,(H,29,30)/t17?,18-/m0/s1
• InChIKey: ZSECCMJHNPHZQG-ZVAWYAOSSA-N
• XLogP: 3.17
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 139450272) is (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is COc1ncncc1N1CCC(C(=O)N2C(c3ccccc3Cl)CC[C@H]2C(=O)O)CC1.

What is the InChIKey of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZSECCMJHNPHZQG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-31-20-19(12-24-13-25-20)26-10-8-14(9-11-26)21(28)27-17(6-7-18(27)22(29)30)15-4-2-3-5-16(15)23/h2-5,12-14,17-18H,6-11H2,1H3,(H,29,30)/t17?,18-/m0/s1.

What are the key properties of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 444.92 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).