(3S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate

• ChemBase ID: 186232
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: [C@@H]1(C(=O)[O-])[C@H](C[N+](C1)(C)C)O
• Canonical SMILES: O[C@H]1C[N+](C[C@@H]1C(=O)[O-])(C)C
• InChI: InChI=1S/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
• InChIKey: WTBNMEWVZFFAPJ-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
• IUPAC Traditional name: (3S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate

Database IDs

• PubChem SID: 164242142
• PubChem CID: 7077437

CALCULATED PROPERTIES

• Acid pKa: 3.8423386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.344013
• LogD (pH = 7.4): -4.3362823
• Log P: -5.106714
• Molar Refractivity: 61.5732 cm^3
• Polarizability: 15.457344 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Genuine Natural Compounds