1-cyclohexyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 11390
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C1C(CN(C1=O)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCCCC1
• InChI: InChI=1S/C11H17NO3/c13-10-6-8(11(14)15)7-12(10)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,14,15)
• InChIKey: JXNDLFWQCQNSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid; 1-Cyclohexyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 6304-56-9
• MDL Number: MFCD00661183
• PubChem SID: 160974697
• PubChem CID: 238546

CALCULATED PROPERTIES

• Acid pKa: 4.47077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24468826
• LogD (pH = 7.4): -2.0104787
• Log P: 0.8219893
• Molar Refractivity: 54.2547 cm^3
• Polarizability: 21.306252 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.779
• Hydrophobicity(logP): 1.657

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%