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

• ChemBase ID: 813429
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(CCC1)CN1CCCC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1CN1CCCC1)OCc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c20-17(21-14-15-7-2-1-3-8-15)19-12-6-9-16(19)13-18-10-4-5-11-18/h1-3,7-8,16H,4-6,9-14H2
• InChIKey: JXLXDVBJLMHKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134591-58-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5237564
• LogD (pH = 7.4): 1.0926306
• Log P: 2.6508346
• Molar Refractivity: 83.2668 cm^3
• Polarizability: 32.549854 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%