propan-2-yl (1S,5R,7R)-3-(butan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 198818
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)C(CC)C
• Canonical SMILES: CCC(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OC(C)C)C
• InChI: InChI=1S/C16H23NO4/c1-5-10(4)17-8-16-7-6-11(21-16)12(13(16)14(17)18)15(19)20-9(2)3/h6-7,9-13H,5,8H2,1-4H3/t10?,11-,12?,13+,16-/m1/s1
• InChIKey: UXFWYIVYGDXNJJ-MIDZRKQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (1S,5R,7R)-3-(butan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: isopropyl (1S,5R,7R)-4-oxo-3-(sec-butyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164254728
• PubChem CID: 16399261

CALCULATED PROPERTIES

• Acid pKa: 16.076862
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3707113
• LogD (pH = 7.4): 1.3707114
• Log P: 1.3707114
• Molar Refractivity: 77.5794 cm^3
• Polarizability: 30.47275 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds