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

• ChemBase ID: 194991
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OC(C)C
• InChI: InChI=1S/C19H21NO5/c1-11(2)24-18(22)15-14-8-9-19(25-14)10-20(17(21)16(15)19)12-4-6-13(23-3)7-5-12/h4-9,11,14-16H,10H2,1-3H3/t14-,15?,16+,19-/m1/s1
• InChIKey: BSTNPDGBHFHFRZ-QBKPQXPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250901
• PubChem CID: 16398464

CALCULATED PROPERTIES

• Acid pKa: 12.795734
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5750932
• LogD (pH = 7.4): 1.5750915
• Log P: 1.5750933
• Molar Refractivity: 90.1288 cm^3
• Polarizability: 35.207455 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds