ammonium 2-[(2S)-2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]acetate

• ChemBase ID: 186696
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: [C@@]1(C2(C(C(C1)CC2)(C)C)C)(CC(=O)[O-])O.[NH4+]
• Canonical SMILES: [O-]C(=O)C[C@@]1(O)CC2C(C1(C)CC2)(C)C.[NH4+]
• InChI: InChI=1S/C12H20O3.H3N/c1-10(2)8-4-5-11(10,3)12(15,6-8)7-9(13)14;/h8,15H,4-7H2,1-3H3,(H,13,14);1H3/t8?,11?,12-;/m0./s1
• InChIKey: YPENVRDOOZGMFN-PXRLUJRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-[(2S)-2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]acetate
• IUPAC Traditional name: ammonium 2-[(2S)-2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]acetate

Database IDs

• PubChem SID: 164242606
• PubChem CID: 52993474

CALCULATED PROPERTIES

• Acid pKa: 4.706989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77115285
• LogD (pH = 7.4): -1.0065866
• Log P: 1.6282226
• Molar Refractivity: 66.825 cm^3
• Polarizability: 22.412085 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH4+
• Classification: Derivatives & analogs of Natural Compounds