tert-butyl 4-(2-aminobenzoyloxy)piperidine-1-carboxylate

• ChemBase ID: 267185
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1CCC(OC(=O)c2c(N)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)OC(=O)c1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-8-12(9-11-19)22-15(20)13-6-4-5-7-14(13)18/h4-7,12H,8-11,18H2,1-3H3
• InChIKey: ZWXAWKJVMOKYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040150
• PubChem SID: 164323095
• PubChem CID: 47002954

CALCULATED PROPERTIES

• Acid pKa: 19.392008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7245808
• LogD (pH = 7.4): 2.724746
• Log P: 2.7247481
• Molar Refractivity: 87.9352 cm^3
• Polarizability: 33.65986 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.669

Product Information

• Purity: 95%