[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H27NO6 — CID 8847881

About [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 8847881) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 8847881
• Molecular Formula: C22H27NO6
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.18
• IUPAC Name: [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• SMILES: CN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O
• InChI: InChI=1S/C22H27NO6/c1-23(12-14-5-6-18-19(9-14)28-8-7-27-18)20(24)13-29-22(26)17-10-15-3-2-4-16(11-17)21(15)25/h5-6,9,15-17H,2-4,7-8,10-13H2,1H3/t15-,16+,17?
• InChIKey: NVODYIKYGANXPZ-SJPCQFCGSA-N
• XLogP: 2.35
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 8847881) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is CN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O.

What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is NVODYIKYGANXPZ-SJPCQFCGSA-N. The full InChI is InChI=1S/C22H27NO6/c1-23(12-14-5-6-18-19(9-14)28-8-7-27-18)20(24)13-29-22(26)17-10-15-3-2-4-16(11-17)21(15)25/h5-6,9,15-17H,2-4,7-8,10-13H2,1H3/t15-,16+,17?.

What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 8847881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).