1-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 51293
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N1(C(=O)OCC)C(C(=O)O)CCC1
• Canonical SMILES: CCOC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C8H13NO4/c1-2-13-8(12)9-5-3-4-6(9)7(10)11/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: IJDOTHRWLOAOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: Pyrrolidine-1,2-dicarboxylic acid 1-ethyl ester

Database IDs

• CAS Number: 5700-74-3
• MDL Number: MFCD03768208
• PubChem SID: 162056056
• PubChem CID: 3014376

CALCULATED PROPERTIES

• Acid pKa: 3.8016672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2116854
• LogD (pH = 7.4): -2.7727163
• Log P: 0.48889995
• Molar Refractivity: 44.0024 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%