ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C18H22N4O8 — CID 26415838

About ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 26415838) has the molecular formula C18H22N4O8 and a molecular weight of 422.39 g/mol. Its IUPAC name is ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
• PubChem CID: 26415838
• Molecular Formula: C18H22N4O8
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.14
• IUPAC Name: ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(N)=O)c(OC)c3c(c2OC)OCO3)C1
• InChI: InChI=1S/C18H22N4O8/c1-4-27-17(23)12-6-9(30-22-12)5-10-11(7-20-21-18(19)24)14(26-3)16-15(13(10)25-2)28-8-29-16/h7,9H,4-6,8H2,1-3H3,(H3,19,21,24)/b20-7+/t9-/m0/s1
• InChIKey: SBTLMMKDUPZMDF-SBZQOHANSA-N
• XLogP: 0.69
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 26415838) is ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(N)=O)c(OC)c3c(c2OC)OCO3)C1.

What is the InChIKey of ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?

The InChIKey is SBTLMMKDUPZMDF-SBZQOHANSA-N. The full InChI is InChI=1S/C18H22N4O8/c1-4-27-17(23)12-6-9(30-22-12)5-10-11(7-20-21-18(19)24)14(26-3)16-15(13(10)25-2)28-8-29-16/h7,9H,4-6,8H2,1-3H3,(H3,19,21,24)/b20-7+/t9-/m0/s1.

What are the key properties of ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?

ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 26415838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).