(1R,3S)-3-amino-2,2-dimethylcyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 235556
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: [C@@H]1(C([C@H](C1)N)(C)C)C(=O)O.Cl
• Canonical SMILES: N[C@H]1C[C@H](C1(C)C)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-7(2)4(6(9)10)3-5(7)8;/h4-5H,3,8H2,1-2H3,(H,9,10);1H/t4-,5-;/m0./s1
• InChIKey: HMDTZGADNNOTKS-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-2,2-dimethylcyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,3S)-3-amino-2,2-dimethylcyclobutane-1-carboxylic acid hydrochloride
• Synonyms: (1R,3S)-3-amino-2,2-dimethylcyclobutane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22196411
• PubChem SID: 164291466
• PubChem CID: 71755540

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

Physical Property

• Hydrophobicity(logP): -1.456

Product Information

• Purity: 95%