5-(methoxycarbonyl)-1-methyl-2-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 44429
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(C(CC1C(=O)OC)C(=O)O)c1ccccc1)C
• Canonical SMILES: COC(=O)C1CC(C(N1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-15-11(14(18)19-2)8-10(13(16)17)12(15)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3,(H,16,17)
• InChIKey: GGEAEPCMLBSHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)-1-methyl-2-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)-1-methyl-2-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 5-(Methoxycarbonyl)-1-methyl-2-phenyl-3-pyrrolidinecarboxylic acid; 5-(Methoxycarbonyl)-1-methyl-2-phenylpyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08689804
• PubChem SID: 162049192
• PubChem CID: 18526250

CALCULATED PROPERTIES

• Acid pKa: 3.361907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0661825
• LogD (pH = 7.4): -1.2839919
• Log P: -1.0691421
• Molar Refractivity: 68.4968 cm^3
• Polarizability: 27.156757 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%