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

• ChemBase ID: 208205
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCC)C=C3)CN(C1=O)Cc1ccccc1
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2
• InChI: InChI=1S/C19H21NO4/c1-2-10-23-18(22)15-14-8-9-19(24-14)12-20(17(21)16(15)19)11-13-6-4-3-5-7-13/h3-9,14-16H,2,10-12H2,1H3/t14-,15?,16+,19-/m1/s1
• InChIKey: PHKUSXBBVSULHF-QBKPQXPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (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: propyl (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: 164264115
• PubChem CID: 16402132

CALCULATED PROPERTIES

• Acid pKa: 16.065186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9052265
• LogD (pH = 7.4): 1.9052265
• Log P: 1.9052266
• Molar Refractivity: 88.6058 cm^3
• Polarizability: 34.517345 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