1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea

C20H21N3O4 — CID 7552241

About 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 7552241) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 7552241
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
• InChI: InChI=1S/C20H21N3O4/c1-13-3-2-4-14(9-13)21-20(25)22-15-10-19(24)23(12-15)16-5-6-17-18(11-16)27-8-7-26-17/h2-6,9,11,15H,7-8,10,12H2,1H3,(H2,21,22,25)/t15-/m0/s1
• InChIKey: URPIWFSVKXAHEY-HNNXBMFYSA-N
• XLogP: 2.69
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea (CID 7552241) is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1.

What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is URPIWFSVKXAHEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-3-2-4-14(9-13)21-20(25)22-15-10-19(24)23(12-15)16-5-6-17-18(11-16)27-8-7-26-17/h2-6,9,11,15H,7-8,10,12H2,1H3,(H2,21,22,25)/t15-/m0/s1.

What are the key properties of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea?

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 367.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 7552241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).