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

• ChemBase ID: 201704
• 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=C3)C(c1ccc(cc1)OC)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(c1ccc(cc1)OC)C)O2
• InChI: InChI=1S/C19H21NO5/c1-11(12-4-6-13(23-2)7-5-12)20-10-19-9-8-14(25-19)15(18(22)24-3)16(19)17(20)21/h4-9,11,14-16H,10H2,1-3H3/t11?,14-,15?,16+,19-/m1/s1
• InChIKey: NNCKSAGIHJUGAY-FRHYNDGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257614
• PubChem CID: 16399909

CALCULATED PROPERTIES

• Acid pKa: 16.042538
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2847999
• LogD (pH = 7.4): 1.2847999
• Log P: 1.2847999
• Molar Refractivity: 90.2152 cm^3
• Polarizability: 35.216972 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds