1-(2-acetamidoacetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 270130
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: N1(C(=O)CNC(=O)C)C(C(=O)O)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C9H14N2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7H,2-5H2,1H3,(H,10,12)(H,14,15)
• InChIKey: ZHTPYHWQBGPPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetamidoacetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-acetamidoacetyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-acetamidoacetyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09949521
• PubChem SID: 164326040
• PubChem CID: 24709801

CALCULATED PROPERTIES

• Acid pKa: 3.7791505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3148189
• LogD (pH = 7.4): -4.8643174
• Log P: -1.5924823
• Molar Refractivity: 50.4337 cm^3
• Polarizability: 19.678495 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.649

Product Information

• Purity: 95%