1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea

C21H23N3O5 — CID 7244298

About 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea (PubChem CID 7244298) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea
• PubChem CID: 7244298
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea
• SMILES: COc1ccccc1CNC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C21H23N3O5/c1-27-17-5-3-2-4-14(17)12-22-21(26)23-15-10-20(25)24(13-15)16-6-7-18-19(11-16)29-9-8-28-18/h2-7,11,15H,8-10,12-13H2,1H3,(H2,22,23,26)/t15-/m1/s1
• InChIKey: MSVKJFLYIFPMGX-OAHLLOKOSA-N
• XLogP: 2.07
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea (CID 7244298) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea.

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

The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea is COc1ccccc1CNC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

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

The InChIKey is MSVKJFLYIFPMGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-17-5-3-2-4-14(17)12-22-21(26)23-15-10-20(25)24(13-15)16-6-7-18-19(11-16)29-9-8-28-18/h2-7,11,15H,8-10,12-13H2,1H3,(H2,22,23,26)/t15-/m1/s1.

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

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea has a molecular weight of 397.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea is sourced from PubChem (CID 7244298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).