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

• ChemBase ID: 309973
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1([C@H](C(=O)O)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
• InChIKey: DAOGFHQPAHSMQS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12795271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2980957
• LogD (pH = 7.4): -2.9468975
• Log P: 0.2133367
• Molar Refractivity: 42.2571 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2