tert-butyl 3-[4-(aminomethyl)phenyl]pyrrolidine-1-carboxylate

• ChemBase ID: 52641
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(ccc(cc1)CN)C1CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: NCc1ccc(cc1)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-9-8-14(11-18)13-6-4-12(10-17)5-7-13/h4-7,14H,8-11,17H2,1-3H3
• InChIKey: KEPYUGLRWGHYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[4-(aminomethyl)phenyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[4-(aminomethyl)phenyl]pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(4-(aminomethyl)phenyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 885270-22-4
• MDL Number: MFCD08234643
• PubChem SID: 162057404
• PubChem CID: 49757942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8675705
• LogD (pH = 7.4): 0.06898031
• Log P: 2.1206572
• Molar Refractivity: 80.2695 cm^3
• Polarizability: 31.4361 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%