1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 262621
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C18H15NO3/c20-17-9-13(18(21)22)10-19(17)14-5-6-16-12(8-14)7-11-3-1-2-4-15(11)16/h1-6,8,13H,7,9-10H2,(H,21,22)
• InChIKey: HMPIZBBMBPLROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09815349
• PubChem SID: 164318531
• PubChem CID: 20116387

CALCULATED PROPERTIES

• Log P: 2.4464507
• Molar Refractivity: 81.8335 cm^3
• Polarizability: 32.486965 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.158554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0884649
• LogD (pH = 7.4): -0.61477345

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%