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

• ChemBase ID: 308471
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1([C@H](C(=O)O)CCC1)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: 1-methyl-L-proline

Database IDs

• CAS Number: 475-11-6
• MDL Number: MFCD00011565

CALCULATED PROPERTIES

• 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