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

• ChemBase ID: 813423
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1CCN(C(C1)CN1CCCC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)OCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-18(22-15-16-8-2-1-3-9-16)20-13-5-4-10-17(20)14-19-11-6-7-12-19/h1-3,8-9,17H,4-7,10-15H2
• InChIKey: SSEKKSJFODDION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 675602-64-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09796581
• LogD (pH = 7.4): 1.5023346
• Log P: 3.0954032
• Molar Refractivity: 87.8678 cm^3
• Polarizability: 34.392616 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%