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

• ChemBase ID: 247553
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)OCCC(=O)O
• Canonical SMILES: O=C(N1CC(C1)OCCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-8(7-12)16-5-4-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: XDDIYUUNSUWZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)propanoic acid
• IUPAC Traditional name: 3-{[1-(tert-butoxycarbonyl)azetidin-3-yl]oxy}propanoic acid
• Synonyms: 3-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)propanoic acid

Database IDs

• MDL Number: MFCD20261082
• PubChem SID: 164303463
• PubChem CID: 57659551

CALCULATED PROPERTIES

• Acid pKa: 3.8400974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0169013
• LogD (pH = 7.4): -2.596931
• Log P: 0.64657724
• Molar Refractivity: 59.2172 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%