2-{1-[(benzyloxy)carbonyl]piperidin-4-yl}acetic acid

• ChemBase ID: 287408
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: O=C(O)CC1CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO4/c17-14(18)10-12-6-8-16(9-7-12)15(19)20-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,17,18)
• InChIKey: BUNUQMSIKUGVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(benzyloxy)carbonyl]piperidin-4-yl}acetic acid
• IUPAC Traditional name: {1-[(benzyloxy)carbonyl]piperidin-4-yl}acetic acid
• Synonyms: N-Cbz-4-Piperidineacetic acid

Database IDs

• CAS Number: 63845-28-3
• MDL Number: MFCD02179001
• PubChem SID: 180672939
• PubChem CID: 1502086

CALCULATED PROPERTIES

• Acid pKa: 4.2386875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74039817
• LogD (pH = 7.4): -0.9842234
• Log P: 2.02254
• Molar Refractivity: 73.4525 cm^3
• Polarizability: 28.611038 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%