tert-butyl 2-[(4-aminobenzoyloxy)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 266976
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1C(COC(=O)c2ccc(N)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: Nc1ccc(cc1)C(=O)OCC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-4-5-14(19)11-22-15(20)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10-11,18H2,1-3H3
• InChIKey: QLRFXKYTGSVXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4-aminobenzoyloxy)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(4-aminobenzoyloxy)methyl]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-{[(4-aminophenyl)carbonyloxy]methyl}pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD16040108
• PubChem SID: 164322886
• PubChem CID: 47002888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5314524
• LogD (pH = 7.4): 2.5321422
• Log P: 2.532151
• Molar Refractivity: 87.7144 cm^3
• Polarizability: 33.65793 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.576

Product Information

• Purity: 95%