5-hydroxy-1-[2-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 59107
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(c2c(C(C)C)cccc2)C(CC(C1)C(=O)O)O
• Canonical SMILES: OC(=O)C1CC(N(C1)c1ccccc1C(C)C)O
• InChI: InChI=1S/C14H19NO3/c1-9(2)11-5-3-4-6-12(11)15-8-10(14(17)18)7-13(15)16/h3-6,9-10,13,16H,7-8H2,1-2H3,(H,17,18)
• InChIKey: WUHLHTXBWLRYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1-[2-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-1-(2-isopropylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Hydroxy-1-(2-isopropylphenyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18064557
• PubChem SID: 162063870
• PubChem CID: 51342163

CALCULATED PROPERTIES

• Acid pKa: 4.6592207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6193978
• LogD (pH = 7.4): -0.15828799
• Log P: 2.5178227
• Molar Refractivity: 69.4446 cm^3
• Polarizability: 26.532375 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false