1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 272620
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H19NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h8-10H,2-7H2,1H3,(H,15,16)
• InChIKey: BJIQLSRXOWUKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03426535
• PubChem SID: 164328530
• PubChem CID: 2967410

CALCULATED PROPERTIES

• Acid pKa: 4.5368576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10216489
• LogD (pH = 7.4): -1.6699357
• Log P: 1.1090083
• Molar Refractivity: 58.8033 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%