ethyl 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 159697
• Molecular Formular: C28H34FN3O6
• Molecular Mass: 527.5844632
• Monoisotopic Mass: 527.24316404
• SMILES: c1(c(cc2c(c1OCC)n(cc(c2=O)C(=O)OCC)C1CC1)F)N1C[C@H]2[C@@H](C1)N(CCC2)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)N1CCC[C@@H]2[C@H]1CN(C2)c1c(F)cc2c(c1OCC)n(cc(c2=O)C(=O)OCC)C1CC1
• InChI: InChI=1S/C28H34FN3O6/c1-4-12-38-28(35)31-11-7-8-17-14-30(16-22(17)31)24-21(29)13-19-23(26(24)36-5-2)32(18-9-10-18)15-20(25(19)33)27(34)37-6-3/h4,13,15,17-18,22H,1,5-12,14,16H2,2-3H3/t17-,22+/m0/s1
• InChIKey: NXSSBSAQWCDIII-HTAPYJJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylate
• Synonyms: 1-Cyclopropyl-8-ethoxy-6-fluoro-1,4-dihydro-7-[(4aS,7aS)-N-allyloxycarbonyloctahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester; N-Allyloxycarbonyl 8-Ethoxy Moxifloxacin Ethyl Ester

Database IDs

• CAS Number: 1329840-03-0
• PubChem SID: 162253832
• PubChem CID: 71313099

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.019229
• LogD (pH = 7.4): 4.019229
• Log P: 4.019229
• Molar Refractivity: 140.8425 cm^3
• Polarizability: 52.876095 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; DMSO; Methanol
• Apperance: Pale Yellow Foam

DETAILS

Toronto Research Chemicals - A561485

Protected Moxifloxacin derivative.