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

• ChemBase ID: 309773
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1([C@H](C(=O)O)CCC1)CC
• Canonical SMILES: CCN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-2-8-5-3-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
• InChIKey: YNXFKYXSWNIWGO-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-ethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-ethylpyrrolidine-2-carboxylic acid
• Synonyms: 1-ethyl-L-proline

Database IDs

• CAS Number: 98435-76-8
• MDL Number: MFCD13182457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.088022
• LogD (pH = 7.4): -2.088163
• Log P: -2.087973
• Molar Refractivity: 38.1076 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2