(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

• ChemBase ID: 3893
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C[N+]1(C)CCC[C@H]1C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@@H]1CCC[N+]1(C)C
• InChI: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
• InChIKey: CMUNUTVVOOHQPW-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
• IUPAC Traditional name: stachydrine
• Synonyms: Proline Betaine

Database IDs

• PubChem SID: 46504751; 160967329
• PubChem CID: 115244; 7016563

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.258526
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.1061044
• LogD (pH = 7.4): -3.1059003
• Log P: -3.87643
• Molar Refractivity: 60.1097 cm^3
• Polarizability: 14.785662 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.48
• LOG S: -2.23
• Solubility (Water): 1.06e+00 g/l

DETAILS

DrugBank - DB04284

Drug information: experimental