1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 10925
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C1CC(N(C1)C(=O)c1ccc(cc1)OCCC)C(=O)O
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-2-10-20-12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,13H,2-4,9-10H2,1H3,(H,18,19)
• InChIKey: MRVWHOSSKWDZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-propoxybenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Propoxybenzoyl)-pyrrolidine-2-carboxylicacid

Database IDs

• MDL Number: MFCD00423324
• PubChem SID: 160974232
• PubChem CID: 648078

CALCULATED PROPERTIES

• Acid pKa: 3.2808282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11245811
• LogD (pH = 7.4): -1.3414695
• Log P: 2.0886345
• Molar Refractivity: 74.0365 cm^3
• Polarizability: 28.387634 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds