1-[cyclopropyl(phenyl)methyl]azetidine-2-carboxylic acid

• ChemBase ID: 91381
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N1(C(C(=O)O)CC1)C(c1ccccc1)C1CC1
• Canonical SMILES: OC(=O)C1CCN1C(c1ccccc1)C1CC1
• InChI: InChI=1S/C14H17NO2/c16-14(17)12-8-9-15(12)13(11-6-7-11)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,16,17)
• InChIKey: IGZBEONIJJAHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclopropyl(phenyl)methyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-[cyclopropyl(phenyl)methyl]azetidine-2-carboxylic acid
• Synonyms: 1-[Cyclopropyl(phenyl)methyl]-2-azetidinecarboxylic acid

Database IDs

• MDL Number: MFCD04038985
• PubChem SID: 162078080
• PubChem CID: 4385126

CALCULATED PROPERTIES

• Acid pKa: 1.7041072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39688933
• LogD (pH = 7.4): -0.39789927
• Log P: -0.39687935
• Molar Refractivity: 64.9392 cm^3
• Polarizability: 25.634716 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant