1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

C20H21N5O4 — CID 91629996

About 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (PubChem CID 91629996) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
• PubChem CID: 91629996
• Molecular Formula: C20H21N5O4
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.16
• IUPAC Name: 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
• SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)N1CC(n2cc(CN3CCCC3=O)nn2)C1
• InChI: InChI=1S/C20H21N5O4/c26-19-2-1-7-23(19)9-15-10-25(22-21-15)16-11-24(12-16)20(27)6-4-14-3-5-17-18(8-14)29-13-28-17/h3-6,8,10,16H,1-2,7,9,11-13H2/b6-4+
• InChIKey: RAZKJVULAWJFGD-GQCTYLIASA-N
• XLogP: 1.23
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (CID 91629996) is 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CC(n2cc(CN3CCCC3=O)nn2)C1.

What is the InChIKey of 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?

The InChIKey is RAZKJVULAWJFGD-GQCTYLIASA-N. The full InChI is InChI=1S/C20H21N5O4/c26-19-2-1-7-23(19)9-15-10-25(22-21-15)16-11-24(12-16)20(27)6-4-14-3-5-17-18(8-14)29-13-28-17/h3-6,8,10,16H,1-2,7,9,11-13H2/b6-4+.

What are the key properties of 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?

1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 395.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 91629996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).