rel-(1r,3r)-3-(benzyloxy)cyclobutane-1-carboxylic acid

• ChemBase ID: 796558
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: [C@@H]1(C[C@@H](C1)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](C1)OCc1ccccc1
• InChI: InChI=1S/C12H14O3/c13-12(14)10-6-11(7-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11-
• InChIKey: YNNOFVDQHAHVFG-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,3r)-3-(benzyloxy)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,3r)-3-(benzyloxy)cyclobutane-1-carboxylic acid
• Synonyms: trans-3-(Benzyloxy)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 84182-48-9

CALCULATED PROPERTIES

• Acid pKa: 4.3703365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82288265
• LogD (pH = 7.4): -0.9287905
• Log P: 1.9819002
• Molar Refractivity: 55.6772 cm^3
• Polarizability: 21.852785 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%