benzyl 4-methyl-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 813422
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1C(N(CCN1C(=O)OCc1ccccc1)C)CN1CCCC1
• Canonical SMILES: CN1CCN(CC1CN1CCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-19-11-12-21(14-17(19)13-20-9-5-6-10-20)18(22)23-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: CJZXOTZBKJCQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-methyl-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
• Synonyms: 4-METHYL-3-PYRROLIDIN-1-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• CAS Number: 886363-00-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2021738
• LogD (pH = 7.4): 0.3077114
• Log P: 2.0921566
• Molar Refractivity: 91.7759 cm^3
• Polarizability: 35.918854 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%