2-oxo-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 117161
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)NCC1C(C)C)C(=O)O
• Canonical SMILES: CC(C1CNC(=O)C1C(=O)O)C
• InChI: InChI=1S/C8H13NO3/c1-4(2)5-3-9-7(10)6(5)8(11)12/h4-6H,3H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: ULAUZFBMDVOSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 4-isopropyl-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20639752
• PubChem SID: 162102066
• PubChem CID: 71299808

CALCULATED PROPERTIES

• Acid pKa: 4.094045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1677967
• LogD (pH = 7.4): -2.8510425
• Log P: 0.25163016
• Molar Refractivity: 42.1708 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.115

Product Information

• Purity: 95+%