ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

C28H31N3O6 — CID 46001301

About ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 46001301) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
• PubChem CID: 46001301
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccc4c(c3)OCO4)n2)CC1
• InChI: InChI=1S/C28H31N3O6/c1-2-34-28(33)22-10-12-31(13-11-22)27(32)23-18-35-26(29-23)17-30(15-20-6-4-3-5-7-20)16-21-8-9-24-25(14-21)37-19-36-24/h3-9,14,18,22H,2,10-13,15-17,19H2,1H3
• InChIKey: ALZBADILNMNXGQ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 94.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (CID 46001301) is ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3ccc4c(c3)OCO4)n2)CC1.

What is the InChIKey of ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?

The InChIKey is ALZBADILNMNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-2-34-28(33)22-10-12-31(13-11-22)27(32)23-18-35-26(29-23)17-30(15-20-6-4-3-5-7-20)16-21-8-9-24-25(14-21)37-19-36-24/h3-9,14,18,22H,2,10-13,15-17,19H2,1H3.

What are the key properties of ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?

ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46001301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).