rel-(1r,3r)-3-aminocyclobutane-1-carboxylic acid

• ChemBase ID: 797426
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: [C@@H]1(C[C@@H](C1)N)C(=O)O
• Canonical SMILES: N[C@@H]1C[C@H](C1)C(=O)O
• InChI: InChI=1S/C5H9NO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-
• InChIKey: YRGRLZXBOJQQDP-JPYJGEKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,3r)-3-aminocyclobutane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,3r)-3-aminocyclobutane-1-carboxylic acid
• Synonyms: trans-3-AMinocyclobutanecarboxylic acid

Database IDs

• CAS Number: 74307-75-8

CALCULATED PROPERTIES

• Acid pKa: 4.2333984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7740116
• LogD (pH = 7.4): -2.7559044
• Log P: -2.7559273
• Molar Refractivity: 27.9709 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%