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

• ChemBase ID: 244102
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: N1(C(=O)OC(C)(C)C)CC(=CC(=O)O)C1
• Canonical SMILES: O=C(N1CC(=CC(=O)O)C1)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13/h4H,5-6H2,1-3H3,(H,12,13)
• InChIKey: WUQWIJLITMLESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22381797
• PubChem SID: 164300012
• PubChem CID: 71757419

CALCULATED PROPERTIES

• Acid pKa: 4.519544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29356703
• LogD (pH = 7.4): -2.0642405
• Log P: 0.72887
• Molar Refractivity: 53.9622 cm^3
• Polarizability: 20.681448 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%