tert-butyl 4-(3-aminobenzoyloxy)piperidine-1-carboxylate

• ChemBase ID: 266909
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1CCC(OC(=O)c2cc(N)ccc2)CC1)OC(C)(C)C
• Canonical SMILES: Nc1cccc(c1)C(=O)OC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-9-7-14(8-10-19)22-15(20)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10,18H2,1-3H3
• InChIKey: GLRLHOILMUBOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-aminobenzoyloxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-aminobenzoyloxy)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(3-aminophenyl)carbonyloxy]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD16040092
• PubChem SID: 164322819
• PubChem CID: 47002870

CALCULATED PROPERTIES

• Log P: 2.074748
• Molar Refractivity: 87.9352 cm^3
• Polarizability: 33.658634 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.073654
• LogD (pH = 7.4): 2.0747342

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.939

Product Information

• Purity: 95%