(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H24N2O4S — CID 92569695

About (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92569695) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92569695
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: NC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C25H24N2O4S/c26-24(29)25(15-17-3-1-4-18(13-17)22-5-2-12-32-22)8-9-27(16-25)23(28)19-6-7-20-21(14-19)31-11-10-30-20/h1-7,12-14H,8-11,15-16H2,(H2,26,29)/t25-/m0/s1
• InChIKey: XPROUUMUWNOELK-VWLOTQADSA-N
• XLogP: 3.75
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92569695) is (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is NC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is XPROUUMUWNOELK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24N2O4S/c26-24(29)25(15-17-3-1-4-18(13-17)22-5-2-12-32-22)8-9-27(16-25)23(28)19-6-7-20-21(14-19)31-11-10-30-20/h1-7,12-14H,8-11,15-16H2,(H2,26,29)/t25-/m0/s1.

What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92569695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).