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

• ChemBase ID: 37529
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C1[C@]([C@@H](CN1Cc1ccccc1)C(=O)O)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@]1(C)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H17NO4/c1-14(13(18)19)9-15(8-11(14)12(16)17)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1
• InChIKey: JGJXGCZDMHNSGH-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028197
• PubChem SID: 161000836
• PubChem CID: 1515306

CALCULATED PROPERTIES

• Acid pKa: 3.7216501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8554356
• LogD (pH = 7.4): -3.628736
• Log P: -1.2830815
• Molar Refractivity: 68.8145 cm^3
• Polarizability: 26.911253 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