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

• ChemBase ID: 194671
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC(C)C)C=C3)CN(C1=O)Cc1ccccc1
• Canonical SMILES: CC(COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2)C
• InChI: InChI=1S/C20H23NO4/c1-13(2)11-24-19(23)16-15-8-9-20(25-15)12-21(18(22)17(16)20)10-14-6-4-3-5-7-14/h3-9,13,15-17H,10-12H2,1-2H3/t15-,16?,17+,20-/m1/s1
• InChIKey: WYNCWCHKHJHPEY-MQWDNKACSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250581
• PubChem CID: 16398363

CALCULATED PROPERTIES

• Acid pKa: 16.065182
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2701993
• LogD (pH = 7.4): 2.2701993
• Log P: 2.2701993
• Molar Refractivity: 93.0774 cm^3
• Polarizability: 36.35496 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds