propan-2-yl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 194202
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C12C(=O)N(CC31OC(C2C(=O)OC(C)C)C=C3)C1CCCCC1
• Canonical SMILES: CC(OC(=O)C1C2C=CC3(C1C(=O)N(C3)C1CCCCC1)O2)C
• InChI: InChI=1S/C18H25NO4/c1-11(2)22-17(21)14-13-8-9-18(23-13)10-19(16(20)15(14)18)12-6-4-3-5-7-12/h8-9,11-15H,3-7,10H2,1-2H3
• InChIKey: NBRKDTGLWWFFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: isopropyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164250112
• PubChem CID: 2941421

CALCULATED PROPERTIES

• Acid pKa: 16.074759
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8740765
• LogD (pH = 7.4): 1.8740766
• Log P: 1.8740766
• Molar Refractivity: 84.9022 cm^3
• Polarizability: 33.422512 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds