(3S,4R)-1-benzyl-3,4-dimethylpyrrolidine-3,4-dicarboxylic acid

• ChemBase ID: 37528
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C1[C@]([C@](CN1Cc1ccccc1)(C)C(=O)O)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@]1(C)CN(C[C@]1(C)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C15H19NO4/c1-14(12(17)18)9-16(10-15(14,2)13(19)20)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t14-,15+
• InChIKey: RHJZEEUTPSIPKN-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-benzyl-3,4-dimethylpyrrolidine-3,4-dicarboxylic acid
• IUPAC Traditional name: (3S,4R)-1-benzyl-3,4-dimethylpyrrolidine-3,4-dicarboxylic acid
• Synonyms: (3R,4S)-1-Benzyl-3,4-dimethylpyrrolidine-3,4-dicarboxylic acid

Database IDs

• MDL Number: MFCD12028196
• PubChem SID: 161000835
• PubChem CID: 1515298

CALCULATED PROPERTIES

• Acid pKa: 3.0801656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0989356
• LogD (pH = 7.4): -2.8348162
• Log P: -0.61238974
• Molar Refractivity: 73.3155 cm^3
• Polarizability: 28.744904 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false