methyl (1S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 192843
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccc(cc1)C)O2
• InChI: InChI=1S/C17H17NO4/c1-10-3-5-11(6-4-10)18-9-17-8-7-12(22-17)13(16(20)21-2)14(17)15(18)19/h3-8,12-14H,9H2,1-2H3/t12-,13?,14?,17-/m1/s1
• InChIKey: DMRBQOLWMOKGJR-QROZZAMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: methyl (1S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164248753
• PubChem CID: 16397927

CALCULATED PROPERTIES

• Acid pKa: 12.794451
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4728029
• LogD (pH = 7.4): 1.4728012
• Log P: 1.4728029
• Molar Refractivity: 79.5394 cm^3
• Polarizability: 30.759943 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds