(2S)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 39568
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1CCN([C@@H]1C(=O)O)C
• Canonical SMILES: CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: CWLQUGTUXBXTLF-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: N-alpha-methyl-L-proline; N-Methyl-L-proline; N-METHYL-L-PROLINE

Database IDs

• CAS Number: 475-11-6
• MDL Number: MFCD00011565
• PubChem SID: 161002875; 24897214
• PubChem CID: 643474

CALCULATED PROPERTIES

• Acid pKa: 1.7570719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.444707
• LogD (pH = 7.4): -2.445056
• Log P: -2.4446738
• Molar Refractivity: 33.359 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M8021

Biochem/physiol Actions
N-Methyl-L-proline is a proline analogue present in citrus fruits.