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

• ChemBase ID: 188603
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: [C@@H]12C([C@H]3O[C@@]1(CN(C2=O)Cc1ccccc1)C=C3)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2
• InChI: InChI=1S/C17H17NO4/c1-16(15(20)21)12-7-8-17(22-12)10-18(14(19)13(16)17)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)/t12-,13-,16?,17-/m1/s1
• InChIKey: YNJJBKGMDPSRKI-ZXUCUJMGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244513
• PubChem CID: 16397148

CALCULATED PROPERTIES

• Acid pKa: 4.1138415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.035476644
• LogD (pH = 7.4): -1.6541706
• Log P: 1.4360164
• Molar Refractivity: 79.0651 cm^3
• Polarizability: 30.598043 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds