ethyl N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylcarbamate

• ChemBase ID: 199556
• Molecular Formular: C15H19NO6
• Molecular Mass: 309.31446
• Monoisotopic Mass: 309.12123733
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)OCC)C)C=O)OC
• Canonical SMILES: CCOC(=O)N(CCc1cc2OCOc2c(c1C=O)OC)C
• InChI: InChI=1S/C15H19NO6/c1-4-20-15(18)16(2)6-5-10-7-12-14(22-9-21-12)13(19-3)11(10)8-17/h7-8H,4-6,9H2,1-3H3
• InChIKey: FGLIWCOCGVZVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylcarbamate
• IUPAC Traditional name: ethyl N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylcarbamate

Database IDs

• PubChem SID: 164255466
• PubChem CID: 908172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5843618
• LogD (pH = 7.4): 1.5843618
• Log P: 1.5843618
• Molar Refractivity: 78.8132 cm^3
• Polarizability: 30.25591 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds