tert-butyl (3R)-3-phenylpyrrolidine-1-carboxylate

• ChemBase ID: 804692
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(C[C@H](CC1)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC[C@@H](C1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C15H21NO2/c1-15(2,3)18-14(17)16-10-9-13(11-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
• InChIKey: REGWJCQNMMXFBM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-phenylpyrrolidine-1-carboxylate
• Synonyms: (R)-1-BOC-3-PHENYL-PYRROLIDINE

Database IDs

• CAS Number: 145549-11-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9948888
• LogD (pH = 7.4): 2.9948888
• Log P: 2.9948888
• Molar Refractivity: 71.7961 cm^3
• Polarizability: 28.07197 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%