2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (2S)-oxolane-2-carboxylate

• ChemBase ID: 184519
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: C1(=CC(Nc2c1cc(OC(=O)[C@H]1OCCC1)cc2)(C)C)C
• Canonical SMILES: O=C([C@@H]1CCCO1)Oc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C17H21NO3/c1-11-10-17(2,3)18-14-7-6-12(9-13(11)14)21-16(19)15-5-4-8-20-15/h6-7,9-10,15,18H,4-5,8H2,1-3H3/t15-/m0/s1
• InChIKey: SQRBRJKPNNKVOT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (2S)-oxolane-2-carboxylate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl (2S)-oxolane-2-carboxylate

Database IDs

• PubChem SID: 164240429
• PubChem CID: 6541641

CALCULATED PROPERTIES

• Acid pKa: 19.25024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.83627
• LogD (pH = 7.4): 2.8543706
• Log P: 2.8546064
• Molar Refractivity: 83.3361 cm^3
• Polarizability: 31.530472 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds