4-hydroxy-1,1-dimethyl-1λ4-pyrrolidine-2-carboxylic acid

• ChemBase ID: 153447
• Molecular Formular: C7H14NO3
• Molecular Mass: 160.19096
• Monoisotopic Mass: 160.09736831
• SMILES: C[N]1(CC(CC1C(=O)O)O)C
• Canonical SMILES: OC1CC([N](C1)(C)C)C(=O)O
• InChI: InChI=1S/C7H14NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)
• InChIKey: VGHAQMMNXQVZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,1-dimethyl-1λ^4-pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1,1-dimethyl-1λ^4-pyrrolidine-2-carboxylic acid
• Synonyms: trans-2-Carboxy-4-hydroxy-1,1-dimethylpyrrolidinium hydroxide, inner salt; Betonicine

Database IDs

• CAS Number: 515-25-3
• EC Number: 208-195-6
• MDL Number: MFCD00063554
• PubChem SID: 162247586
• PubChem CID: 457907

CALCULATED PROPERTIES

• Acid pKa: 3.5397582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.836192
• LogD (pH = 7.4): -8.33987
• Log P: -4.8794
• Molar Refractivity: 50.5905 cm^3
• Polarizability: 15.572745 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C7H13NO3