1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 255216
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2c(cc1)CCC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H15NO3/c16-13-7-11(14(17)18)8-15(13)12-5-4-9-2-1-3-10(9)6-12/h4-6,11H,1-3,7-8H2,(H,17,18)
• InChIKey: CTBRLZFVUAVGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445224
• PubChem SID: 164311126
• PubChem CID: 16228632

CALCULATED PROPERTIES

• Acid pKa: 4.2591186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4254596
• LogD (pH = 7.4): -1.3040115
• Log P: 1.6883627
• Molar Refractivity: 65.8993 cm^3
• Polarizability: 25.177813 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%