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

C15H19N3O4 — CID 138009909

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea (PubChem CID 138009909) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
• PubChem CID: 138009909
• Molecular Formula: C15H19N3O4
• Molecular Weight: 305.33 g/mol
• Exact Mass: 305.14
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
• SMILES: CN1C[C@@H](NC(=O)NCC2COc3ccccc3O2)CC1=O
• InChI: InChI=1S/C15H19N3O4/c1-18-8-10(6-14(18)19)17-15(20)16-7-11-9-21-12-4-2-3-5-13(12)22-11/h2-5,10-11H,6-9H2,1H3,(H2,16,17,20)/t10-,11?/m0/s1
• InChIKey: FMZCGSHYFNKKGP-VUWPPUDQSA-N
• XLogP: 0.36
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.33
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea (CID 138009909) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea is CN1C[C@@H](NC(=O)NCC2COc3ccccc3O2)CC1=O.

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

The InChIKey is FMZCGSHYFNKKGP-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-18-8-10(6-14(18)19)17-15(20)16-7-11-9-21-12-4-2-3-5-13(12)22-11/h2-5,10-11H,6-9H2,1H3,(H2,16,17,20)/t10-,11?/m0/s1.

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea has a molecular weight of 305.33 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 138009909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).