[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C22H21FN2O6 — CID 92830207

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 92830207) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 92830207
• Molecular Formula: C22H21FN2O6
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.14
• IUPAC Name: [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• SMILES: O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NCc1ccc(F)cc1
• InChI: InChI=1S/C22H21FN2O6/c23-16-3-1-14(2-4-16)11-24-20(26)13-31-22(28)15-9-21(27)25(12-15)17-5-6-18-19(10-17)30-8-7-29-18/h1-6,10,15H,7-9,11-13H2,(H,24,26)/t15-/m0/s1
• InChIKey: DCRURIUGZQJETF-HNNXBMFYSA-N
• XLogP: 1.81
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 92830207) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NCc1ccc(F)cc1.

What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is DCRURIUGZQJETF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN2O6/c23-16-3-1-14(2-4-16)11-24-20(26)13-31-22(28)15-9-21(27)25(12-15)17-5-6-18-19(10-17)30-8-7-29-18/h1-6,10,15H,7-9,11-13H2,(H,24,26)/t15-/m0/s1.

What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 428.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 92830207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).