3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 106146
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: CC(C)C1CNC(C1CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC1C(CNC1C(=O)O)C(C)C
• InChI: InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: JQPDCKOQOOQUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 3-(carboxymethyl)-4-isopropylpyrrolidine-2-carboxylic acid
• Synonyms: DIHYDROKAINIC ACID (OPIKA-1?)

Database IDs

• CAS Number: 52497-36-6
• PubChem SID: 162087195
• PubChem CID: 1650

CALCULATED PROPERTIES

• Acid pKa: 1.7927866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9902804
• LogD (pH = 7.4): -4.7623477
• Log P: -2.016102
• Molar Refractivity: 52.4235 cm^3
• Polarizability: 21.059736 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02199526

White to off-white solid.
Source: Opika-1™(A mutant strain of red marine algae)
Purity: ≥99%