(2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid

C17H21Cl2NO4 — CID 154771739

About (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid (PubChem CID 154771739) has the molecular formula C17H21Cl2NO4 and a molecular weight of 374.26 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 154771739
• Molecular Formula: C17H21Cl2NO4
• Molecular Weight: 374.26 g/mol
• Exact Mass: 373.08
• IUPAC Name: (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2c(Cl)cccc2Cl)C1
• InChI: InChI=1S/C17H21Cl2NO4/c1-17(2,3)24-10-7-14(16(22)23)20(9-10)15(21)8-11-12(18)5-4-6-13(11)19/h4-6,10,14H,7-9H2,1-3H3,(H,22,23)/t10-,14+/m1/s1
• InChIKey: WCZUAFDEWHQRMW-YGRLFVJLSA-N
• XLogP: 3.41
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.26
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid (CID 154771739) is (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2c(Cl)cccc2Cl)C1.

What is the InChIKey of (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is WCZUAFDEWHQRMW-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H21Cl2NO4/c1-17(2,3)24-10-7-14(16(22)23)20(9-10)15(21)8-11-12(18)5-4-6-13(11)19/h4-6,10,14H,7-9H2,1-3H3,(H,22,23)/t10-,14+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(2,6-dichlorophenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154771739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).