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

• ChemBase ID: 92347
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1CCC[C@]1(C(=O)O)C
• Canonical SMILES: OC(=O)[C@]1(C)CCCN1
• InChI: InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
• InChIKey: LWHHAVWYGIBIEU-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-2-methylpyrrolidine-2-carboxylic acid
• Synonyms: α-Methyl-L-proline; alpha Methyl-L-proline; (2S)-2-Methylpyrrolidine-2-carboxylic acid; (S)-2-Methylpyrrolidine-2-carboxylic acid; α-甲基-L-脯氨酸

Database IDs

• CAS Number: 42856-71-3
• MDL Number: MFCD01318647
• Beilstein Number: 4350211
• PubChem SID: 24850405; 162079045
• PubChem CID: 6993664

CALCULATED PROPERTIES

• Acid pKa: 2.0238135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1359725
• LogD (pH = 7.4): -2.1358905
• Log P: -2.1358702
• Molar Refractivity: 32.7776 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store at -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - 17249

Packaging
1 g in poly bottle
250 mg in poly bottle