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

• ChemBase ID: 267741
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1C(COC(=O)c2c(N)cccc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC1COC(=O)c1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-6-7-12(19)11-22-15(20)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11,18H2,1-3H3
• InChIKey: KKCXUHZJMXLTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547634
• PubChem SID: 164323651
• PubChem CID: 47003103

CALCULATED PROPERTIES

• Acid pKa: 19.395931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1819868
• LogD (pH = 7.4): 3.182149
• Log P: 3.182151
• Molar Refractivity: 87.7144 cm^3
• Polarizability: 33.65988 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.306

Product Information

• Purity: 95%