benzyl (3aS,7aS)-2-(bromomethyl)-octahydrofuro[3,2-b]pyridine-4-carboxylate

• ChemBase ID: 161453
• Molecular Formular: C16H20BrNO3
• Molecular Mass: 354.2389
• Monoisotopic Mass: 353.06265551
• SMILES: N1(CCC[C@H]2[C@@H]1CC(O2)CBr)C(=O)OCc1ccccc1
• Canonical SMILES: BrCC1O[C@@H]2[C@H](C1)N(CCC2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H20BrNO3/c17-10-13-9-14-15(21-13)7-4-8-18(14)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2/t13?,14-,15-/m0/s1
• InChIKey: GKBRQWNILJEDKY-FGRDXJNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3aS,7aS)-2-(bromomethyl)-octahydrofuro[3,2-b]pyridine-4-carboxylate
• IUPAC Traditional name: benzyl (3aS,7aS)-2-(bromomethyl)-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate
• Synonyms: (3aR,7aR)-rel-2-(Bromomethyl)hexahydro-furo[3,2-b]pyridine-4(2H)-carboxylic Acid Phenylmethyl Ester; (3aS*,7aS*)-Benzyl 2-(bromomethyl)hexahydrofuro[3,2-b]pyridine-4(2H)-carboxylate

Database IDs

• CAS Number: 244056-98-2
• PubChem SID: 162255588
• PubChem CID: 10522041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0373712
• LogD (pH = 7.4): 3.0373712
• Log P: 3.0373712
• Molar Refractivity: 83.3138 cm^3
• Polarizability: 32.59906 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil