1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid

C22H24ClFN2O3 — CID 118253960

About 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid

1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid (PubChem CID 118253960) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 118253960
• Molecular Formula: C22H24ClFN2O3
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.15
• IUPAC Name: 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(=O)N1CCC(C[C@@H](N)Cc2ccc(-c3cc(Cl)ccc3F)cc2)(C(=O)O)C1
• InChI: InChI=1S/C22H24ClFN2O3/c1-14(27)26-9-8-22(13-26,21(28)29)12-18(25)10-15-2-4-16(5-3-15)19-11-17(23)6-7-20(19)24/h2-7,11,18H,8-10,12-13,25H2,1H3,(H,28,29)/t18-,22?/m0/s1
• InChIKey: GNPOGAUGFDPEHN-HXBUSHRASA-N
• XLogP: 3.73
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.90
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid (CID 118253960) is 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid is CC(=O)N1CCC(C[C@@H](N)Cc2ccc(-c3cc(Cl)ccc3F)cc2)(C(=O)O)C1.

What is the InChIKey of 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid?

The InChIKey is GNPOGAUGFDPEHN-HXBUSHRASA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14(27)26-9-8-22(13-26,21(28)29)12-18(25)10-15-2-4-16(5-3-15)19-11-17(23)6-7-20(19)24/h2-7,11,18H,8-10,12-13,25H2,1H3,(H,28,29)/t18-,22?/m0/s1.

What are the key properties of 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid?

1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 418.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118253960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).