benzyl N-methyl-N-{4-[(pyrrolidin-1-yl)methyl]oxan-4-yl}carbamate

• ChemBase ID: 813425
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N(C(=O)OCc1ccccc1)(C1(CCOCC1)CN1CCCC1)C
• Canonical SMILES: CN(C1(CCOCC1)CN1CCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-20(18(22)24-15-17-7-3-2-4-8-17)19(9-13-23-14-10-19)16-21-11-5-6-12-21/h2-4,7-8H,5-6,9-16H2,1H3
• InChIKey: WRONDOKBQFAGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-methyl-N-{4-[(pyrrolidin-1-yl)methyl]oxan-4-yl}carbamate
• IUPAC Traditional name: benzyl N-methyl-N-[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]carbamate
• Synonyms: METHYL-(4-PYRROLIDIN-1-YLMETHYL-TETRAHYDRO-PYRAN-4-YL)-CARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 886363-06-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2664889
• LogD (pH = 7.4): 0.13953112
• Log P: 2.0702248
• Molar Refractivity: 94.4207 cm^3
• Polarizability: 36.925415 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%