[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C24H27NO6 — CID 9289096

About [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 9289096) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
• PubChem CID: 9289096
• Molecular Formula: C24H27NO6
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.18
• IUPAC Name: [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccccc1/C=C/C(=O)OCC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C24H27NO6/c1-16(2)24(18-8-10-20-21(14-18)30-13-12-29-20)25-22(26)15-31-23(27)11-9-17-6-4-5-7-19(17)28-3/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,26)/b11-9+/t24-/m0/s1
• InChIKey: VSUXOPBIMAWBBB-LJTKGQTQSA-N
• XLogP: 3.54
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 9289096) is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C.

What is the InChIKey of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?

The InChIKey is VSUXOPBIMAWBBB-LJTKGQTQSA-N. The full InChI is InChI=1S/C24H27NO6/c1-16(2)24(18-8-10-20-21(14-18)30-13-12-29-20)25-22(26)15-31-23(27)11-9-17-6-4-5-7-19(17)28-3/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,26)/b11-9+/t24-/m0/s1.

What are the key properties of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9289096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).