propan-2-yl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 193203
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)c1c(C)cccc1
• Canonical SMILES: CC(OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1C)O2)C
• InChI: InChI=1S/C19H21NO4/c1-11(2)23-18(22)15-14-8-9-19(24-14)10-20(17(21)16(15)19)13-7-5-4-6-12(13)3/h4-9,11,14-16H,10H2,1-3H3/t14-,15?,16?,19-/m1/s1
• InChIKey: KDJRCKNTFYZQGL-GKSFYBEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: isopropyl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164249113
• PubChem CID: 16398031

CALCULATED PROPERTIES

• Acid pKa: 12.79048
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2461858
• LogD (pH = 7.4): 2.246184
• Log P: 2.2461858
• Molar Refractivity: 88.7068 cm^3
• Polarizability: 34.432594 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds