benzyl N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-N-methylcarbamate

• ChemBase ID: 813427
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N(C(=O)OCc1ccccc1)(C)C(C(C)(C)C)CN1CCCC1
• Canonical SMILES: CN(C(C(C)(C)C)CN1CCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3
• InChIKey: AXKMZANHFOJKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-N-methylcarbamate
• IUPAC Traditional name: benzyl N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-N-methylcarbamate
• Synonyms: (2,2-DIMETHYL-1-PYRROLIDIN-1-YLMETHYL-PROPYL)-METHYL-CARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 886363-08-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5167382
• LogD (pH = 7.4): 1.8927824
• Log P: 3.867341
• Molar Refractivity: 93.8681 cm^3
• Polarizability: 36.968075 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%