tert-butyl 4-(4-carbamoylphenoxy)piperidine-1-carboxylate

• ChemBase ID: 294933
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: O=C(N1CCC(Oc2ccc(C(=O)N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-8-14(9-11-19)22-13-6-4-12(5-7-13)15(18)20/h4-7,14H,8-11H2,1-3H3,(H2,18,20)
• InChIKey: PMEPMWIIELZLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-carbamoylphenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-carbamoylphenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-carbamoylphenoxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 609781-33-1
• MDL Number: MFCD24470001
• PubChem SID: 180680464
• PubChem CID: 23068080

CALCULATED PROPERTIES

• Acid pKa: 14.6122055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5931653
• LogD (pH = 7.4): 1.5931661
• Log P: 1.5931661
• Molar Refractivity: 86.7511 cm^3
• Polarizability: 33.45287 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%