1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 18024
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(C(C(=O)O)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC1C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-17-11-5-2-4-10(8-11)9-14-7-3-6-12(14)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)
• InChIKey: GAVWJLAMGCSUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-(3-Methoxy-benzyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD07801120
• PubChem SID: 160981331
• PubChem CID: 3928673

CALCULATED PROPERTIES

• Acid pKa: 1.4907368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8773105
• LogD (pH = 7.4): -0.8799184
• Log P: -0.8773595
• Molar Refractivity: 64.4348 cm^3
• Polarizability: 25.204433 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false