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

• ChemBase ID: 63099
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(CC(CC(=O)O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(C1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: VEFHUWJIRFTGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 183062-96-6
• MDL Number: MFCD02179028
• PubChem SID: 162028838
• PubChem CID: 11095989

CALCULATED PROPERTIES

• Acid pKa: 4.4516635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5017188
• LogD (pH = 7.4): -2.2652483
• Log P: 0.58239985
• Molar Refractivity: 53.2677 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.758

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%