tert-butyl (3S,4S)-3-(aminomethyl)-4-(2-methylphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 800039
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C[C@@H]([C@H](C1)c1c(cccc1)C)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@@H]1c1ccccc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-12-7-5-6-8-14(12)15-11-19(10-13(15)9-18)16(20)21-17(2,3)4/h5-8,13,15H,9-11,18H2,1-4H3/t13-,15-/m0/s1
• InChIKey: WKTXQPKDJJGJBM-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(aminomethyl)-4-(2-methylphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(aminomethyl)-4-(2-methylphenyl)pyrrolidine-1-carboxylate
• Synonyms: (3S,4S)-tert-butyl 3-(aminomethyl)-4-o-tolylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260608-94-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62709826
• LogD (pH = 7.4): 0.2175504
• Log P: 2.3712795
• Molar Refractivity: 84.7963 cm^3
• Polarizability: 33.206158 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee