[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C19H22N2O6 — CID 8940900

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8940900) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 8940900
• Molecular Formula: C19H22N2O6
• Molecular Weight: 374.39 g/mol
• Exact Mass: 374.15
• IUPAC Name: [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• SMILES: C=CCNC(=O)[C@@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C19H22N2O6/c1-3-6-20-18(23)12(2)27-19(24)13-9-17(22)21(11-13)14-4-5-15-16(10-14)26-8-7-25-15/h3-5,10,12-13H,1,6-9,11H2,2H3,(H,20,23)/t12-,13-/m1/s1
• InChIKey: NEZSSRNPUMWXKX-CHWSQXEVSA-N
• XLogP: 1.04
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.39
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 8940900) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is NEZSSRNPUMWXKX-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-3-6-20-18(23)12(2)27-19(24)13-9-17(22)21(11-13)14-4-5-15-16(10-14)26-8-7-25-15/h3-5,10,12-13H,1,6-9,11H2,2H3,(H,20,23)/t12-,13-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8940900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).