tert-butyl (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate

• ChemBase ID: 799909
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C[C@@H]([C@H](C1)c1ccccc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BWFWSLBYPKMSLX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
• Synonyms: (3S,4S)-tert-butyl 3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260611-72-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1405201
• LogD (pH = 7.4): -0.29587534
• Log P: 1.857858
• Molar Refractivity: 79.7551 cm^3
• Polarizability: 31.440966 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee