(2S,5S)-1-benzyl-5-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 281848
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1([C@H](C(=O)O)CC[C@H]1C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H]1CC[C@H](N1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-2-20-15(19)13-9-8-12(14(17)18)16(13)10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: LYSIHBBDEZQRJU-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-1-benzyl-5-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,5S)-1-benzyl-5-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,5S)-1-benzyl-5-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD15209727
• PubChem SID: 180667379
• PubChem CID: 47003507

CALCULATED PROPERTIES

• Acid pKa: 3.138319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16304734
• LogD (pH = 7.4): -0.8125904
• Log P: 0.20664196
• Molar Refractivity: 73.3192 cm^3
• Polarizability: 28.992222 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%