[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C21H19NO7 — CID 7433298

About [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7433298) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
• PubChem CID: 7433298
• Molecular Formula: C21H19NO7
• Molecular Weight: 397.38 g/mol
• Exact Mass: 397.12
• IUPAC Name: [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
• SMILES: O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C21H19NO7/c23-20(22-10-15-11-25-16-3-1-2-4-18(16)29-15)12-26-21(24)8-6-14-5-7-17-19(9-14)28-13-27-17/h1-9,15H,10-13H2,(H,22,23)/b8-6+/t15-/m0/s1
• InChIKey: IAJIMRPMOZTUHW-VFADXPBXSA-N
• XLogP: 1.93
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.38
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
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 [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

The IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 7433298) is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

What is the SMILES notation for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

The canonical SMILES for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC[C@H]1COc2ccccc2O1.

What is the InChIKey of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

The InChIKey is IAJIMRPMOZTUHW-VFADXPBXSA-N. The full InChI is InChI=1S/C21H19NO7/c23-20(22-10-15-11-25-16-3-1-2-4-18(16)29-15)12-26-21(24)8-6-14-5-7-17-19(9-14)28-13-27-17/h1-9,15H,10-13H2,(H,22,23)/b8-6+/t15-/m0/s1.

What are the key properties of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 397.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7433298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).