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

• ChemBase ID: 101593
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C14H15NO3/c16-13-7-11(14(17)18)8-15(13)12-5-9-3-1-2-4-10(9)6-12/h1-4,11-12H,5-8H2,(H,17,18)
• InChIKey: RDZZYCFISJESTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 566154-69-6
• MDL Number: MFCD03102211
• PubChem SID: 162087592
• PubChem CID: 2815643

CALCULATED PROPERTIES

• Acid pKa: 4.3206606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06972329
• LogD (pH = 7.4): -1.8123473
• Log P: 1.1355087
• Molar Refractivity: 65.5879 cm^3
• Polarizability: 25.33853 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%