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

• ChemBase ID: 210529
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCCC)C=C3)CN(C1=O)Cc1ccccc1
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2
• InChI: InChI=1S/C20H23NO4/c1-2-3-11-24-19(23)16-15-9-10-20(25-15)13-21(18(22)17(16)20)12-14-7-5-4-6-8-14/h4-10,15-17H,2-3,11-13H2,1H3/t15-,16?,17+,20-/m1/s1
• InChIKey: CCZMVIGWPWOECP-MQWDNKACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (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: butyl (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: 164266439
• PubChem CID: 16403338

CALCULATED PROPERTIES

• Acid pKa: 16.065186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.349795
• LogD (pH = 7.4): 2.349795
• Log P: 2.349795
• Molar Refractivity: 93.2068 cm^3
• Polarizability: 36.35496 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds