ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate

C25H30N2O7 — CID 35825267

About ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate

ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate (PubChem CID 35825267) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
• PubChem CID: 35825267
• Molecular Formula: C25H30N2O7
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.21
• IUPAC Name: ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
• SMILES: CCOC(=O)c1cccc(OC[C@@H](O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1
• InChI: InChI=1S/C25H30N2O7/c1-2-31-25(30)18-6-5-7-20(14-18)32-16-19(28)15-26-10-12-27(13-11-26)24(29)23-17-33-21-8-3-4-9-22(21)34-23/h3-9,14,19,23,28H,2,10-13,15-17H2,1H3/t19-,23+/m0/s1
• InChIKey: FFOBAOOJZRZYFP-WMZHIEFXSA-N
• XLogP: 1.59
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate?

The IUPAC name of ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate (CID 35825267) is ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate.

What is the SMILES notation for ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate?

The canonical SMILES for ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate is CCOC(=O)c1cccc(OC[C@@H](O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1.

What is the InChIKey of ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate?

The InChIKey is FFOBAOOJZRZYFP-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-2-31-25(30)18-6-5-7-20(14-18)32-16-19(28)15-26-10-12-27(13-11-26)24(29)23-17-33-21-8-3-4-9-22(21)34-23/h3-9,14,19,23,28H,2,10-13,15-17H2,1H3/t19-,23+/m0/s1.

What are the key properties of ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate?

ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate has a molecular weight of 470.52 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 35825267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).