(2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C23H22F4N2O5 — CID 126624133

About (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126624133) has the molecular formula C23H22F4N2O5 and a molecular weight of 482.43 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
• PubChem CID: 126624133
• Molecular Formula: C23H22F4N2O5
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.15
• IUPAC Name: (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)[C@]1(C(=O)Nc2cccc(-c3ccc4c(c3)OC(F)(F)O4)c2F)C[C@@H](F)CN1C(=O)O
• InChI: InChI=1S/C23H22F4N2O5/c1-21(2,3)22(10-13(24)11-29(22)20(31)32)19(30)28-15-6-4-5-14(18(15)25)12-7-8-16-17(9-12)34-23(26,27)33-16/h4-9,13H,10-11H2,1-3H3,(H,28,30)(H,31,32)/t13-,22-/m1/s1
• InChIKey: XPFXESHHFUDECK-MCMMXHMISA-N
• XLogP: 5.26
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

The IUPAC name of (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126624133) is (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)Nc2cccc(-c3ccc4c(c3)OC(F)(F)O4)c2F)C[C@@H](F)CN1C(=O)O.

What is the InChIKey of (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

The InChIKey is XPFXESHHFUDECK-MCMMXHMISA-N. The full InChI is InChI=1S/C23H22F4N2O5/c1-21(2,3)22(10-13(24)11-29(22)20(31)32)19(30)28-15-6-4-5-14(18(15)25)12-7-8-16-17(9-12)34-23(26,27)33-16/h4-9,13H,10-11H2,1-3H3,(H,28,30)(H,31,32)/t13-,22-/m1/s1.

What are the key properties of (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

(2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 482.43 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126624133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).