1-(1-acetylpyrrolidine-2-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 62291
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: N1(C(=O)C2N(C(=O)C)CCC2)CC(C1)C(=O)O
• Canonical SMILES: O=C(C1CCCN1C(=O)C)N1CC(C1)C(=O)O
• InChI: InChI=1S/C11H16N2O4/c1-7(14)13-4-2-3-9(13)10(15)12-5-8(6-12)11(16)17/h8-9H,2-6H2,1H3,(H,16,17)
• InChIKey: ZEYOHMVXHYBKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-acetylpyrrolidine-2-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-acetylpyrrolidine-2-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(1-Acetyl-pyrrolidine-2-carbonyl)-azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16621952
• PubChem SID: 162028030
• PubChem CID: 66509604

CALCULATED PROPERTIES

• Molar Refractivity: 58.1177 cm^3
• Polarizability: 22.60945 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.192554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.676738
• LogD (pH = 7.4): -4.3895116
• Log P: -1.3510014

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false