(3R)-3-amino-3-cyclohexylpropanoic acid

• ChemBase ID: 811413
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C[C@H](C1CCCCC1)N)O
• Canonical SMILES: N[C@@H](C1CCCCC1)CC(=O)O
• InChI: InChI=1S/C9H17NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1
• InChIKey: XGRSAFKZAGGXJV-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-cyclohexylpropanoic acid
• IUPAC Traditional name: (3R)-3-amino-3-cyclohexylpropanoic acid
• Synonyms: (3R)-3-AMINO-3-CYCLOHEXYLPROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.3285894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0222975
• LogD (pH = 7.4): -0.99948114
• Log P: -0.999781
• Molar Refractivity: 46.118 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%