(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

• ChemBase ID: 105463
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: O=C([O-])[C@H]1[N+](C)(C)C[C@H](O)C1
• Canonical SMILES: O[C@@H]1C[C@H]([N+](C1)(C)C)C(=O)[O-]
• InChI: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
• InChIKey: MUNWAHDYFVYIKH-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
• IUPAC Traditional name: (-)-betonicine
• Synonyms: BETONICINE

Database IDs

• CAS Number: 515-25-3
• PubChem SID: 162092643
• PubChem CID: 164642

CALCULATED PROPERTIES

• Acid pKa: 2.0584562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2537255
• LogD (pH = 7.4): -4.2535973
• Log P: -5.0241275
• Molar Refractivity: 61.4276 cm^3
• Polarizability: 15.457344 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02190303

(trans-2-Carboxy-4-hydroxy-1,1-dimethyl pyrrolidinium hydroxide, inner salt)