(2S,4S)-4-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 806313
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1C[C@H](C[C@H]1C(=O)O)C
• Canonical SMILES: C[C@H]1C[C@H](NC1)C(=O)O
• InChI: InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-/m0/s1
• InChIKey: KKJQZEWNZXRJFG-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-METHYL-L-PROLINE

Database IDs

• CAS Number: 6734-41-4

CALCULATED PROPERTIES

• Acid pKa: 2.0627856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2037764
• LogD (pH = 7.4): -2.2036808
• Log P: -2.2036622
• Molar Refractivity: 32.5359 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%