3-amino-2,2-dimethylcyclobutane-1-carboxylic acid

• ChemBase ID: 88492
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: NC1C(C(C1)C(=O)O)(C)C
• Canonical SMILES: NC1CC(C1(C)C)C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-7(2)4(6(9)10)3-5(7)8/h4-5H,3,8H2,1-2H3,(H,9,10)
• InChIKey: HEVNTZPOSTVEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,2-dimethylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-amino-2,2-dimethylcyclobutane-1-carboxylic acid
• Synonyms: 1-Amino-3-carboxy-2,2-dimethylcyclobutane; 3-Amino-2,2-dimethylcyclobutane-1-carboxylic acid

Database IDs

• CAS Number: 783260-98-0
• PubChem SID: 162075438
• PubChem CID: 13297838

CALCULATED PROPERTIES

• Acid pKa: 4.4269667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0410154
• LogD (pH = 7.4): -2.0134053
• Log P: -2.0133348
• Molar Refractivity: 36.8406 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant