ethyl 1-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperidine-4-carboxylate

• ChemBase ID: 207791
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H21NO6/c1-2-23-19(22)12-3-5-20(6-4-12)10-13-7-18(21)26-15-9-17-16(8-14(13)15)24-11-25-17/h7-9,12H,2-6,10-11H2,1H3
• InChIKey: FIPOCCMKBUCHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-({6-oxo-2H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 164263701
• PubChem CID: 3758056

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3230806
• LogD (pH = 7.4): 1.5970862
• Log P: 1.7097757
• Molar Refractivity: 92.9986 cm^3
• Polarizability: 36.351116 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds