5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 13278
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1C(CN(C1=O)C(C)C)C(=O)O
• Canonical SMILES: CC(N1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C8H13NO3/c1-5(2)9-4-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)
• InChIKey: YKWIPHFVESIOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-isopropyl-5-oxopyrrolidine-3-carboxylic acid; 1-Isopropyl-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 299920-47-1
• MDL Number: MFCD02110460
• PubChem SID: 160976585
• PubChem CID: 3151004

CALCULATED PROPERTIES

• Acid pKa: 4.402807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3328925
• LogD (pH = 7.4): -3.0897355
• Log P: -0.20389828
• Molar Refractivity: 42.4079 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.732

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%