tert-butyl 3-(3-aminophenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799009
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CC(CC1)c1cc(ccc1)N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1cccc(c1)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-7-12(10-17)11-5-4-6-13(16)9-11/h4-6,9,12H,7-8,10,16H2,1-3H3
• InChIKey: DMCYAMSMJUIKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-aminophenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-aminophenyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(3-aminophenyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 885270-24-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.147412
• LogD (pH = 7.4): 2.1657243
• Log P: 2.165963
• Molar Refractivity: 76.4965 cm^3
• Polarizability: 29.211384 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%