(2R)-1-[(benzyloxy)carbonyl]azetidine-2-carboxylic acid

• ChemBase ID: 289924
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: O=C([C@@H]1N(C(=O)OCc2ccccc2)CC1)O
• Canonical SMILES: O=C(N1CC[C@@H]1C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-11(15)10-6-7-13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m1/s1
• InChIKey: IUWBMOQXJOJWBF-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(benzyloxy)carbonyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-[(benzyloxy)carbonyl]azetidine-2-carboxylic acid
• Synonyms: (R)-1-((Benzyloxy)carbonyl)azetidine-2-carboxylic acid

Database IDs

• CAS Number: 25654-51-7
• PubChem SID: 180675455
• PubChem CID: 21819249

CALCULATED PROPERTIES

• Acid pKa: 3.6867876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47236824
• LogD (pH = 7.4): -1.9715457
• Log P: 1.3392024
• Molar Refractivity: 59.2218 cm^3
• Polarizability: 23.117643 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%