1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid

• ChemBase ID: 103724
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: CC1(C)CC(C(=O)O)C(C)(C)N1O
• Canonical SMILES: OC(=O)C1CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)
• InChIKey: CLKPVQZFNYXFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
• Synonyms: 3-(Carboxy)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-CARBOXY-PROXYL; 2,2,5,5-TETRAMETHYL-1-PYRROLIDINYL-OXY-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 2154-68-9
• EC Number: 218-448-2
• PubChem SID: 162090712
• PubChem CID: 92169

CALCULATED PROPERTIES

• Acid pKa: 4.6576195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30873913
• LogD (pH = 7.4): -2.0845294
• Log P: 0.6040266
• Molar Refractivity: 48.1989 cm^3
• Polarizability: 19.27312 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: UY6705500

DETAILS

MP Biomedicals - 05205808

MP Biomedicals Rare Chemical collection