tert-butyl 3-(4-aminophenoxy)pyrrolidine-1-carboxylate

• ChemBase ID: 293263
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: O=C(N1CC(Oc2ccc(N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: Nc1ccc(cc1)OC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-9-8-13(10-17)19-12-6-4-11(16)5-7-12/h4-7,13H,8-10,16H2,1-3H3
• InChIKey: RYWQNZFJMSYAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-aminophenoxy)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-aminophenoxy)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(4-aminophenoxy)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 862874-75-7
• PubChem SID: 180678794
• PubChem CID: 42614526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7492021
• LogD (pH = 7.4): 1.852154
• Log P: 1.8536401
• Molar Refractivity: 77.5077 cm^3
• Polarizability: 29.898685 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%