1-cyclobutyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 52622
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C1(CN(C(=O)C1)C1CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCC1
• InChI: InChI=1S/C9H13NO3/c11-8-4-6(9(12)13)5-10(8)7-2-1-3-7/h6-7H,1-5H2,(H,12,13)
• InChIKey: GGAIJENHTSZWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclobutyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Cyclobutyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD14708211
• PubChem SID: 162057385
• PubChem CID: 46835701

CALCULATED PROPERTIES

• Acid pKa: 4.3066645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2854582
• LogD (pH = 7.4): -3.025281
• Log P: -0.06714806
• Molar Refractivity: 45.0527 cm^3
• Polarizability: 17.65538 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%