1-[4-(propan-2-yloxy)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 10926
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C1CC(N(C1)C(=O)c1ccc(cc1)OC(C)C)C(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCCC1C(=O)O)C
• InChI: InChI=1S/C15H19NO4/c1-10(2)20-12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,10,13H,3-4,9H2,1-2H3,(H,18,19)
• InChIKey: SQPVACLHVRWFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yloxy)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropoxybenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Isopropoxybenzoyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00423325
• PubChem SID: 160974233
• PubChem CID: 652399

CALCULATED PROPERTIES

• Acid pKa: 3.2793913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21976677
• LogD (pH = 7.4): -1.4477103
• Log P: 1.982687
• Molar Refractivity: 73.9313 cm^3
• Polarizability: 28.387497 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds