1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C18H16FNO5S — CID 119258549

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258549) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
• PubChem CID: 119258549
• Molecular Formula: C18H16FNO5S
• Molecular Weight: 377.39 g/mol
• Exact Mass: 377.07
• IUPAC Name: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
• SMILES: O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCC(F)(C(=O)O)C1
• InChI: InChI=1S/C18H16FNO5S/c19-18(17(22)23)5-6-20(10-18)16(21)15-4-3-14(26-15)11-1-2-12-13(9-11)25-8-7-24-12/h1-4,9H,5-8,10H2,(H,22,23)
• InChIKey: MASXYDFNKIAFBN-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.39
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258549) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCC(F)(C(=O)O)C1.

What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?

The InChIKey is MASXYDFNKIAFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S/c19-18(17(22)23)5-6-20(10-18)16(21)15-4-3-14(26-15)11-1-2-12-13(9-11)25-8-7-24-12/h1-4,9H,5-8,10H2,(H,22,23).

What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 377.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).