(2S,4R)-4-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 799561
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N1[C@@H](C[C@H](C1)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)[C@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C8H13NO4/c1-2-13-8(12)5-3-6(7(10)11)9-4-5/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
• InChIKey: QXMNMXRASYFYHR-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 1260607-37-1

CALCULATED PROPERTIES

• Acid pKa: 1.6234131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6872542
• LogD (pH = 7.4): -2.687786
• Log P: -2.6872375
• Molar Refractivity: 43.6679 cm^3
• Polarizability: 17.655123 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%