tert-butyl (2S,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800392
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: c1cc2c(cc1C(F)(F)F)[C@H](C[C@@H](N2C(=O)OC(C)(C)C)CC)N
• Canonical SMILES: CC[C@H]1C[C@H](N)c2c(N1C(=O)OC(C)(C)C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-5-11-9-13(21)12-8-10(17(18,19)20)6-7-14(12)22(11)15(23)24-16(2,3)4/h6-8,11,13H,5,9,21H2,1-4H3/t11-,13-/m0/s1
• InChIKey: YHWOFSVGHSGKAV-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: (2R,4S)-tert-butyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72224516
• LogD (pH = 7.4): 2.0010445
• Log P: 3.6391892
• Molar Refractivity: 85.4226 cm^3
• Polarizability: 32.48991 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%