3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}propanoic acid

• ChemBase ID: 294631
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: O=C(O)CCC1CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c18-15(19)7-6-13-8-10-17(11-9-13)16(20)21-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,18,19)
• InChIKey: NZTJJLCAFTZAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}propanoic acid
• Synonyms: 3-(1-((Benzyloxy)carbonyl)piperidin-4-yl)propanoic acid

Database IDs

• CAS Number: 63845-33-0
• MDL Number: MFCD02179010
• PubChem SID: 180680162
• PubChem CID: 9895315

CALCULATED PROPERTIES

• Acid pKa: 4.2221684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1693811
• LogD (pH = 7.4): -0.5511418
• Log P: 2.467109
• Molar Refractivity: 78.0535 cm^3
• Polarizability: 30.445433 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%