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

C17H23N3O5 — CID 7552164

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

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea (PubChem CID 7552164) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
• PubChem CID: 7552164
• Molecular Formula: C17H23N3O5
• Molecular Weight: 349.39 g/mol
• Exact Mass: 349.16
• IUPAC Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
• SMILES: CC[C@H](CO)NC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C17H23N3O5/c1-2-11(10-21)18-17(23)19-12-7-16(22)20(9-12)13-3-4-14-15(8-13)25-6-5-24-14/h3-4,8,11-12,21H,2,5-7,9-10H2,1H3,(H2,18,19,23)/t11-,12-/m1/s1
• InChIKey: YNBDBDWOBGRQHJ-VXGBXAGGSA-N
• XLogP: 0.63
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.39
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
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-[(2R)-1-hydroxybutan-2-yl]urea?

The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea (CID 7552164) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea.

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

The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea is CC[C@H](CO)NC(=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-[(2R)-1-hydroxybutan-2-yl]urea?

The InChIKey is YNBDBDWOBGRQHJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-2-11(10-21)18-17(23)19-12-7-16(22)20(9-12)13-3-4-14-15(8-13)25-6-5-24-14/h3-4,8,11-12,21H,2,5-7,9-10H2,1H3,(H2,18,19,23)/t11-,12-/m1/s1.

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

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea has a molecular weight of 349.39 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 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-[(2R)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 7552164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).