tert-butyl (3S,4S)-3-(bromomethyl)-4-(naphthalen-1-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 800134
• Molecular Formular: C20H24BrNO2
• Molecular Mass: 390.31406
• Monoisotopic Mass: 389.09904101
• SMILES: N1(C[C@H]([C@H](C1)c1c2ccccc2ccc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1cccc2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H24BrNO2/c1-20(2,3)24-19(23)22-12-15(11-21)18(13-22)17-10-6-8-14-7-4-5-9-16(14)17/h4-10,15,18H,11-13H2,1-3H3/t15-,18+/m1/s1
• InChIKey: BNOVFTFCHUEJBP-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(naphthalen-1-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(naphthalen-1-yl)pyrrolidine-1-carboxylate
• Synonyms: (3R,4S)-tert-butyl 3-(bromomethyl)-4-(naphthalen-1-yl)pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

• Log P: 4.4943037
• Molar Refractivity: 100.5823 cm^3
• Polarizability: 39.97618 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4943037
• LogD (pH = 7.4): 4.4943037

PROPERTIES

Product Information

• Purity: >97%ee