2-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)acetic acid

• ChemBase ID: 68218
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: N1(CC(C1)OCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(C1)OCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-7(5-11)15-6-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: ASFSRFQPUZSIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)acetic acid
• IUPAC Traditional name: {[1-(tert-butoxycarbonyl)azetidin-3-yl]oxy}acetic acid
• Synonyms: 2-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)acetic acid; 1-Boc-(3-carboxymethoxy)azetidine

Database IDs

• CAS Number: 889952-83-4
• MDL Number: MFCD02179034
• PubChem SID: 162033950
• PubChem CID: 40429408

CALCULATED PROPERTIES

• Acid pKa: 3.2491486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8214344
• LogD (pH = 7.4): -3.0268204
• Log P: 0.40956452
• Molar Refractivity: 54.5178 cm^3
• Polarizability: 21.685844 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%