1-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 801047
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(CC(CC1)C(=O)O)CC(C)C(=O)OC
• Canonical SMILES: COC(=O)C(CN1CCC(C1)C(=O)O)C
• InChI: InChI=1S/C10H17NO4/c1-7(10(14)15-2)5-11-4-3-8(6-11)9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)
• InChIKey: GJTHPVJBARVULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Methoxycarbonyl-propyl)-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 886366-35-4

CALCULATED PROPERTIES

• Acid pKa: 3.4343834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3548598
• LogD (pH = 7.4): -2.353756
• Log P: -2.352632
• Molar Refractivity: 53.7426 cm^3
• Polarizability: 21.29902 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%