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

• ChemBase ID: 194665
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCC)C=C3)c1cc(ccc1)C
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc(c1)C)O2
• InChI: InChI=1S/C19H21NO4/c1-3-9-23-18(22)15-14-7-8-19(24-14)11-20(17(21)16(15)19)13-6-4-5-12(2)10-13/h4-8,10,14-16H,3,9,11H2,1-2H3/t14-,15?,16+,19-/m1/s1
• InChIKey: BBORCAZXWQUCRY-QBKPQXPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250575
• PubChem CID: 16398359

CALCULATED PROPERTIES

• Acid pKa: 12.791766
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3521333
• LogD (pH = 7.4): 2.3521316
• Log P: 2.3521333
• Molar Refractivity: 88.812 cm^3
• Polarizability: 34.43204 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds