benzyl 4-(benzyloxy)-2-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 813424
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(CC(C1)OCc1ccccc1)CN1CCCC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CC(CC1CN1CCCC1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c27-24(29-19-21-11-5-2-6-12-21)26-17-23(28-18-20-9-3-1-4-10-20)15-22(26)16-25-13-7-8-14-25/h1-6,9-12,22-23H,7-8,13-19H2
• InChIKey: RWSANADENYLJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(benzyloxy)-2-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(benzyloxy)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
• Synonyms: 4-BENZYLOXY-2-PYRROLIDIN-1-YLMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• CAS Number: 886363-04-8

CALCULATED PROPERTIES

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82397765
• LogD (pH = 7.4): 2.519858
• Log P: 3.8707366
• Molar Refractivity: 113.9485 cm^3
• Polarizability: 44.678284 Å^3

PROPERTIES

Product Information

• Purity: 98%